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895 measurements
2026 · 1D Conductive Metal-Organic Framework-Enabled Dual-Parameter MEMS Gas Sensor for Thermal Runaway Monitoring
CO@CuBTA DFT adsorption model · Model · 500 eV plane-wave cut-off; 1e-5 eV energy criterion; forces below 0.02 eV A^-1; 20 A vacuum spacing
2026 · 1D Conductive Metal-Organic Framework-Enabled Dual-Parameter MEMS Gas Sensor for Thermal Runaway Monitoring
CO@NiBTA DFT adsorption model · Model · 500 eV plane-wave cut-off; 1e-5 eV energy criterion; forces below 0.02 eV A^-1; 20 A vacuum spacing
2026 · Activating a Metallization Switch for Record Hydrogen Evolution in Single-Atom Modified Polar MOF Piezocatalysts
Ni SAs@UiO-66-NH2 computational model · Model · Calculated Delta G_H* at 0 and 100 MPa; energy cutoff 520 eV; Gamma-centred k meshes 1x1x1 for optimisation and 2x2x2 for electronic self-consistent calculations.
2026 · Activating a Metallization Switch for Record Hydrogen Evolution in Single-Atom Modified Polar MOF Piezocatalysts
Ni SAs@UiO-66-NH2-H computational model · Model · PDOS and band structures of Ni SAs@UiO-66-NH2 and H-adsorbed Ni SAs@UiO-66-NH2-H at 0-100 MPa; Fermi level set to 0 eV.
2026 · Electronically Conductive Metal−Organic Framework With Photoelectric and Photothermal Effect as a Stable Cathode for High-Temperature Photo-Assisted Zn/Sn-Air Battery
Ni2DDA computational slab/model · Model · 2 x 2 x 1 k-point sampling, cutoff 75 Hartree, convergence 1e-5 eV and 0.02 eV A-1; OER intermediate free energies.
2026 · Investigation of charge transport and Schottky properties in a 1D Cd(II) coordination polymer featuring 9-anthracenecarboxylic acid
CP1 DFT molecular model · Model · Geometry optimisation without symmetry constraints; cadmium radius set to 2.223 A for solvation cavity; MO analysis produced HOMO and LUMO energies.
2026 · Isoreticular Modulation of Electrical Conduction and Magnetic Properties in Semiconducting Lanthanide-based Based Metal−Organic Frameworks
Eu-HHTP DFT model · Model · functional: PBEsol; spin_orbit_coupling: True; k_mesh: 1x1x4 Gamma-centred; cutoff: 500 eV
2026 · Isoreticular Modulation of Electrical Conduction and Magnetic Properties in Semiconducting Lanthanide-based Based Metal−Organic Frameworks
Gd-HHTP DFT model · Model · functional: PBEsol; spin_orbit_coupling: True; k_mesh: 1x1x4 Gamma-centred; cutoff: 500 eV
2026 · Isoreticular Modulation of Electrical Conduction and Magnetic Properties in Semiconducting Lanthanide-based Based Metal−Organic Frameworks
Sm-HHTP DFT model · Model · functional: PBEsol; spin_orbit_coupling: True; k_mesh: 1x1x4 Gamma-centred; cutoff: 500 eV
2026 · Isoreticular Modulation of Electrical Conduction and Magnetic Properties in Semiconducting Lanthanide-based Based Metal−Organic Frameworks
Tb-HHTP DFT model · Model · functional: PBEsol; spin_orbit_coupling: True; k_mesh: 1x1x4 Gamma-centred; cutoff: 500 eV
2026 · Metal–(organic cocrystal) framework with a photothermal effect boosting the photocatalytic degradation of pollutants
Ac@[Ca-NDI] MOCF DFT primitive-cell model · Model · Geometry optimisation with 1x1x1 k-point grid; electronic band structures and DOS calculated using a denser Vaspkit-generated k-point grid.
2026 · Microenvironment modulation in heterometallic MOFs for tailoring electron/proton transport and hydrophilicity toward photocatalytic hydrogen production
Ni-Ca DFT model · Model
2026 · Microenvironment modulation in heterometallic MOFs for tailoring electron/proton transport and hydrophilicity toward photocatalytic hydrogen production
Ni-Sr DFT model · Model
2026 · Structure and Electrical Transport Properties of Metal Cate-Cholate Frameworks: The Metal Center Matters†
Ca-HHTP model sample · Model · Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.
2026 · Structure and Electrical Transport Properties of Metal Cate-Cholate Frameworks: The Metal Center Matters†
Co-HHTP model sample · Model · Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.
2026 · Structure and Electrical Transport Properties of Metal Cate-Cholate Frameworks: The Metal Center Matters†
Cu-HHTP model sample · Model · Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.
2026 · Structure and Electrical Transport Properties of Metal Cate-Cholate Frameworks: The Metal Center Matters†
Mg-HHTP model sample · Model · Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.
2026 · Structure and Electrical Transport Properties of Metal Cate-Cholate Frameworks: The Metal Center Matters†
Ni-HHTP model sample · Model · Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.
2026 · Structure and Electrical Transport Properties of Metal Cate-Cholate Frameworks: The Metal Center Matters†
Zn-HHTP model sample · Model · Energy cutoff 489.8 eV; SCF tolerance 2.0e-6 eV/atom; 1 x 1 x 2 Monkhorst-Pack k-point mesh; Brillouin path A-Gamma-M-K-Gamma.
2026 · Structure–Property Engineering of Redox-Active Tetrathiafulvalene- and Bipyridine-Based Metal–Organic Frameworks for Battery Cathodes
TTF-hybrid-MOF computational blank · Model · VASP 6.4; GGA-PBE; PAW; DFT-D3(BJ); 500 eV cutoff and 3x3x1 k-point mesh for geometry optimisation; 400 eV and 1x1x1 for screening
2026 · Structure–Property Engineering of Redox-Active Tetrathiafulvalene- and Bipyridine-Based Metal–Organic Frameworks for Battery Cathodes
Cd2(TTFTB) MOF powder/crystals · Powder · 77 K; activated under vacuum at 60 deg C for 12 h; BELMaster analysis
2026 · Structure–Property Engineering of Redox-Active Tetrathiafulvalene- and Bipyridine-Based Metal–Organic Frameworks for Battery Cathodes
TTF-hybrid-MOF powder/crystals · Powder · 77 K; DCM solvent exchange ca. 3 days; activated/dried; BELMaster analysis
2026 · Tailoring Li-ion Storage and Transport in Two-Dimensional Conjugated Metal-Organic Frameworks via Precise Nitrogen Incorporation
N2-BA Li-binding model · Model
2026 · Tailoring Li-ion Storage and Transport in Two-Dimensional Conjugated Metal-Organic Frameworks via Precise Nitrogen Incorporation
N4-BA Li-binding model · Model
2026 · Tunable Charge Transport Properties Through Precise π-Stacking Modulation in Isostructural Porous Molecular Conductors
PMC-3-I single crystals · Single Crystal · Experimental lattice parameters fixed; internal coordinates relaxed to forces below 0.01 eV A-1; 500 eV cutoff; 2x2x5 k-point mesh; C2/m primitive model.
2025 · 2D Rhodium-Isocyanide Frameworks
as-prepared SJTU-201 powder · Powder · Rh(I) centre; distal, alternative, and two-electron-transfer paths; pH 7 HER
2025 · 2D Rhodium-Isocyanide Frameworks
as-prepared SJTU-201 powder · Powder · stacked and monolayer SJTUs; Table S3 summarises electronic and optical properties
2025 · 2D Rhodium-Isocyanide Frameworks
as-prepared SJTU-202 powder · Powder · stacked and monolayer SJTUs; Table S3 summarises electronic and optical properties
2025 · 2D Rhodium-Isocyanide Frameworks
as-prepared SJTU-203 powder · Powder · stacked and monolayer SJTUs; Table S3 summarises electronic and optical properties
2025 · 2D Rhodium-Isocyanide Frameworks
model compound M1 · Model · model compound electronic-gap comparison
2025 · 2D Rhodium-Isocyanide Frameworks
model compound M2 · Model · model compound electronic-gap comparison
2025 · 2D Rhodium-Isocyanide Frameworks
as-prepared SJTU-201 powder · Powder · activated by anhydrous dioxane immersion for 12 h, then dynamic vacuum at 180 C for 8 h
2025 · 2D Rhodium-Isocyanide Frameworks
as-prepared SJTU-202 powder · Powder · activated by anhydrous dioxane immersion for 12 h, then dynamic vacuum at 180 C for 8 h
2025 · 2D Rhodium-Isocyanide Frameworks
as-prepared SJTU-203 powder · Powder · activated by anhydrous dioxane immersion for 12 h, then dynamic vacuum at 180 C for 8 h
2025 · 2D Rhodium-Isocyanide Frameworks
as-prepared SJTU-201 powder · Powder · as-prepared powder; Cu Kalpha1 PXRD; refined lattice parameters reported
2025 · 2D Rhodium-Isocyanide Frameworks
as-prepared SJTU-202 powder · Powder · as-prepared powder; Cu Kalpha1 PXRD; refined lattice parameters reported
2025 · 2D Rhodium-Isocyanide Frameworks
as-prepared SJTU-203 powder · Powder · as-prepared powder; Cu Kalpha1 PXRD; refined lattice parameters reported
2025 · A Conductive Cu-Based Metal–Organic Framework Ribbon with High-Density Redox-Active Centers as Cathode for Stable High-Capacity Lithium-Ion Batteries
DDA-Cu computational unit model · Model · 520 eV cutoff; total energy converged to 1e-5 eV; gamma-centred 2 x 3 x 8 k-point grid; VASPKIT postprocessing
2025 · A Low-Symmetry Copper Benzenehexathiol Coordination Polymer with In-Plane Electrical Anisotropy
Cu5BHT DFT model system · Model · Geometry obtained for S=0 with PBE-D3; SCAN calculations use a 4x6x12 k-point grid. Hybrid functionals tested but judged inconsistent with experiment.
2025 · A novel 2D conductive MOF nanobelts for highly efficient electrosynthesis of hydrogen peroxide
Ni(OH)2 DFT model · Model · Computational comparison model under the same DFT settings as Ni-PTC-60.
2025 · A novel 2D conductive MOF nanobelts for highly efficient electrosynthesis of hydrogen peroxide
Ni-PTC-60 DFT model · Model · Plane-wave cutoff 450 eV; U-J value 6.45 eV for Ni; quasi-Newton optimisation; initial Ni magnetic moments +2 muB.
2025 · A novel 2D conductive MOF nanobelts for highly efficient electrosynthesis of hydrogen peroxide
Ni-PTC-60 · Powder · PXRD with Cu Kalpha source from 3-35 degrees at 5 degrees per minute; simulated pattern compared with experiment.
2025 · Ammonia-Assisted Chemical Vapor Deposition Growth of Two-Dimensional Conjugated Coordination Polymer Thin Films
DFT model of hexagonal Fe-HHB · Model · Plane-wave cutoff 520 eV; DFT+U with U = 4 eV and J = 1 eV for Fe d orbitals; Gamma-centred 6x6x8 k grid for optimisation and 12x12x16 for DOS.
2025 · Asymmetrical Substitution Manipulates Stacking Modes in 2D Conductive MOF Crystals
Cu3F2HHTP2 blue powder/rod crystals · Powder · PAW pseudopotentials, 440 eV cutoff, DFT-D3, U(Cu)=10.4 eV for PBE+U checks.
2025 · Asymmetrical Substitution Manipulates Stacking Modes in 2D Conductive MOF Crystals
F2HHTP molecular crystal/model · Model · Calculated HOMO values shown in Figure 2b; ligand UPS in Figure S19 validates downshift with fluorination.
2025 · Beyond diffusion: ion and electron migration contribute to charge transport in redox-conducting metal-organic frameworks
DFT molecular redox models · Model · Gaussian 16 Rev. C.02; B3LYP-D3/Def2TZVP; COSMO DMF; RRHO thermal corrections via SHERMO at 298.15 K and 1 atm
2025 · Construction of 1D Molecular Conductive Wires Through a Polarized Gene Weaving Strategy for Efficient Electromagnetic Wave Absorption
DFT model of CuTBTT-1D · Model · Plane-wave cutoff 450 eV; Gaussian smearing width 0.05 eV; electronic convergence 1E-5 eV; geometry convergence 0.02 eV A-1; dipole correction included.
2025 · Construction of 1D Molecular Conductive Wires Through a Polarized Gene Weaving Strategy for Efficient Electromagnetic Wave Absorption
DFT model of CuTBTT-2D · Model · Plane-wave cutoff 450 eV; Gaussian smearing width 0.05 eV; electronic convergence 1E-5 eV; geometry convergence 0.02 eV A-1; dipole correction included.
2025 · Construction of nanozyme based with mixed valence manganese oxide loaded on defective metal-organic frameworks for sensitive detection of biomarker procalcitonin
dPCN-224 nanoparticles · Powder · BET and DFT analysis of dPCN-224; figures S4A-S4B are in incomplete SI text layer, but numeric values are reported in main text.
2025 · Continuous and reversible tuning of inter-layer spacings in two-dimensional conductive metal organic frameworks
Pristine Ga9HHTP4 powder · Powder · Band structure of Ga9HHTP4 from Annals of the New York Academy of Sciences 2022, 1518, 226-230.
2025 · Copper-Based Two-Dimensional Conductive Metal-Organic Framework Thin Films for Ultrasensitive Detection of Perfluoroalkyls in Drinking Water
Cu-HHTP finite cluster with PFAS adsorbate · Model · Cu-HHTP cluster and PFOA/PFOS reaction intermediates; MOF atoms fixed during MOF-adsorbate geometry optimisation; counterpoise correction for binding energy.
2025 · Cu─X Bonds Regulated Conduction and Polarization Loss in Conductive Metal-Organic Framework Under Electromagnetic Field
DFT model of Cu3(HHTP)2 · Model · VASP, PBE functional, 400 eV cutoff, 5 x 5 x 1 k-point mesh; carrier mobility from deformation potential theory; Boltzmann transport electronic conductivity; electrostatic-potential and molecular polarity index calculations.
2025 · Cu─X Bonds Regulated Conduction and Polarization Loss in Conductive Metal-Organic Framework Under Electromagnetic Field
DFT model of Cu3(HITP)2 · Model · VASP, PBE functional, 400 eV cutoff, 5 x 5 x 1 k-point mesh; carrier mobility from deformation potential theory; Boltzmann transport electronic conductivity; electrostatic-potential and molecular polarity index calculations.
2025 · Cu─X Bonds Regulated Conduction and Polarization Loss in Conductive Metal-Organic Framework Under Electromagnetic Field
DFT model of Cu3(THT)2 · Model · VASP, PBE functional, 400 eV cutoff, 5 x 5 x 1 k-point mesh; carrier mobility from deformation potential theory; Boltzmann transport electronic conductivity; electrostatic-potential and molecular polarity index calculations.
2025 · Dirac-cone induced metallic conductivity in Cu3(HHTP)2: high-quality MOF thin films fabricated via ML-driven robotic synthesis
Co3(HHTP)2 2D computational model · Model · Fully relaxed 2D Co3(HHTP)2 model
2025 · Dirac-cone induced metallic conductivity in Cu3(HHTP)2: high-quality MOF thin films fabricated via ML-driven robotic synthesis
Cu3(HHTP)2 monolayer computational model · Model · Plane-wave cutoff 520 eV; k-point mesh 2x2x7 for periodic Cu3(HHTP)2; forces <0.01 eV/A
2025 · Dirac-cone induced metallic conductivity in Cu3(HHTP)2: high-quality MOF thin films fabricated via ML-driven robotic synthesis
Ni3(HHTP)2 2D computational model · Model · Fully relaxed 2D Ni3(HHTP)2 model
2025 · Dirac-cone induced metallic conductivity in Cu3(HHTP)2: high-quality MOF thin films fabricated via ML-driven robotic synthesis
Cu3(HHTP)2 monolayer computational model · Model · Gas-phase saturated fragments; Gaussian broadening FWHM 20 nm, 2 nm step width
2025 · Discovery of Dual Ion-Electron Conductivity of Metal-Organic Frameworks via Machine Learning-Guided Experimentation
MOF 1 as-synthesised crystals/pellet · Pellet · 272-atom model of 1; 500 eV plane-wave cutoff; Gamma-centred 2 x 2 x 2 k-point sampling; convergence 1e-5 eV and force criterion 0.01 eV/A.
2025 · Dual-metal sites enable conductive metal-organic frameworks with extraordinary high capacitance for transparent energy storage devices
CuNi-HHTP computational model · Model · 500 eV cutoff; 2x2x1 k-points for geometry optimisation, 4x4x1 for static calculations; 25 A vacuum; dielectric constant 78.4.
2025 · Electrically Conducting Redox-Complementary Dual-Ligand 2D Graphitic MOF with Orthogonal Charge Transport Pathways
AA-stacked CDL-MOF1 DFT model · Model · Plane-wave cutoff 400 eV; D3 vdW correction; Gamma-centred 2 x 2 x 8 k-point mesh; Gaussian smearing 0.05 eV; energy convergence 1e-6 eV; force criterion 0.02 eV A-1.
2025 · Electrically Conducting Redox-Complementary Dual-Ligand 2D Graphitic MOF with Orthogonal Charge Transport Pathways
AB-stacked CDL-MOF1 DFT model · Model · Plane-wave cutoff 400 eV; D3 vdW correction; Gamma-centred 2 x 2 x 8 k-point mesh; Gaussian smearing 0.05 eV; energy convergence 1e-6 eV; force criterion 0.02 eV A-1.
2025 · Electro Fenton degradation of glyphosate by incrassated defect-free conductive Cu metal organic framework
Cu-HHTP powder · Powder · N2 adsorption-desorption at 78 K; BET/Langmuir/pore-volume values from rendered SI Table S1 and pore-size/isotherm discussion from main Fig. 1.
2025 · Enhanced conductivity and energy storing performances of 3D bimetallic conductive metal-organic frameworks based on linear π-conjugated thiazole for supercapacitors
Co-DPTTZ-MOF DFT model · Model · Plane-wave cutoff 520 eV; 2x2x2 Monkhorst-Pack k-point mesh; force threshold 0.02 eV A-1; energy convergence 1e-6 eV; fixed lattice vectors during relaxation.
2025 · Enhanced conductivity and energy storing performances of 3D bimetallic conductive metal-organic frameworks based on linear π-conjugated thiazole for supercapacitors
Ni-DPTTZ-MOF DFT model · Model · Plane-wave cutoff 520 eV; 2x2x2 Monkhorst-Pack k-point mesh; force threshold 0.02 eV A-1; energy convergence 1e-6 eV; fixed lattice vectors during relaxation.
2025 · Enhanced conductivity and energy storing performances of 3D bimetallic conductive metal-organic frameworks based on linear π-conjugated thiazole for supercapacitors
NiCo-DPTTZ-MOF DFT model (Ni:Co = 1:1) · Model · Plane-wave cutoff 520 eV; 2x2x2 Monkhorst-Pack k-point mesh; force threshold 0.02 eV A-1; energy convergence 1e-6 eV; fixed lattice vectors during relaxation.
2025 · Enhanced Electrical Conductivity by the Heavy Chalcogen Effect in Metal-Organic Frameworks
Cu-S-HHS DFT model · Model · Gaussian B3LYP/def-TZVP for molecular orbitals; CASTEP mGGA-RSCAN, cutoff 489.8 eV, SCF tolerance 2.0e-6 eV/atom, 1 x 1 x 2 k-point mesh for MOF band structures.
2025 · Enhanced Electrical Conductivity by the Heavy Chalcogen Effect in Metal-Organic Frameworks
Cu-S-HHS solvothermal powder · Powder · Soaked in water 3 x 6 h, solvent exchange with acetone 3 x 6 h, vacuum dried room temperature 6 h, degassed at 80 C for 6 h; N2 at 77 K.
2025 · Enhanced Electrical Conductivity by the Heavy Chalcogen Effect in Metal-Organic Frameworks
Cu-Se-HHS DFT model · Model · Gaussian B3LYP/def-TZVP for molecular orbitals; CASTEP mGGA-RSCAN, cutoff 489.8 eV, SCF tolerance 2.0e-6 eV/atom, 1 x 1 x 2 k-point mesh for MOF band structures.
2025 · Enhanced Electrical Conductivity by the Heavy Chalcogen Effect in Metal-Organic Frameworks
Cu-Se-HHS solvothermal powder · Powder · Soaked in water 3 x 6 h, solvent exchange with acetone 3 x 6 h, vacuum dried room temperature 6 h, degassed at 80 C for 6 h; N2 at 77 K.
2025 · Enhanced Electrical Conductivity by the Heavy Chalcogen Effect in Metal-Organic Frameworks
Cu-Te-HHS DFT model · Model · Gaussian B3LYP/def-TZVP for molecular orbitals; CASTEP mGGA-RSCAN, cutoff 489.8 eV, SCF tolerance 2.0e-6 eV/atom, 1 x 1 x 2 k-point mesh for MOF band structures.
2025 · Enhanced Electrical Conductivity by the Heavy Chalcogen Effect in Metal-Organic Frameworks
Cu-Te-HHS solvothermal powder · Powder · Soaked in water 3 x 6 h, solvent exchange with acetone 3 x 6 h, vacuum dried room temperature 6 h, degassed at 80 C for 6 h; N2 at 77 K.
2025 · Enhancing electrochemical hydrogen storage in nickel-based metal-organic frameworks (MOFs) through zinc and cobalt doping as bimetallic MOFs
Co-Ni(TPA)-2 · Powder · Liquid nitrogen temperature.
2025 · Enhancing electrochemical hydrogen storage in nickel-based metal-organic frameworks (MOFs) through zinc and cobalt doping as bimetallic MOFs
Zn-Ni(TPA)-2 · Powder · Liquid nitrogen temperature.
2025 · Enhancing the Electrochemical Energy Storage of Metal-Organic Frameworks: Linker Engineering and Size Optimization
Ni-tdc-bpe(0.5) powder · Powder · Geometry optimisation with energy convergence 2 × 10-5 Ha, maximum force 0.004 Ha/Å, maximum displacement 0.005 Å
2025 · Enhancing the Electrochemical Energy Storage of Metal-Organic Frameworks: Linker Engineering and Size Optimization
Ni-tdc-bpy(0.5) powder · Powder · Geometry optimisation with energy convergence 2 × 10-5 Ha, maximum force 0.004 Ha/Å, maximum displacement 0.005 Å
2025 · Extension of charge separation distance over isolated dual-metal sites in metal-organic frameworks for efficient CO2 photoreduction
CuCo-THQ periodic DFT model · Model · Plane-wave cutoff 550 eV; Monkhorst-Pack 3 x 3 x 1 mesh; force convergence below 0.02 eV/A; energy convergence 1.0e-5 eV/cell; standard-condition free energies at 298 K.
2025 · Extension of charge separation distance over isolated dual-metal sites in metal-organic frameworks for efficient CO2 photoreduction
CuCo-THQ powder · Nanosheet · Micromeritics ASAP 2020 surface area analyzer; SI Fig. S8, Fig. S9 and Table S2 cited.
2025 · Fabrication of a Novel Cu Based Conjugated Coordination Polymer for Effective Electroreduction of Nitrate to Ammonia and Zn–Nitrate Batteries
Cu-O4 Cu3(HHTP)2 DFT model · Model · Cu3(HHTP)2 surface model; Gibbs free energies at 298.15 K using harmonic approximation; convergence 1e-5 eV and 0.03 eV A-1.
2025 · Fabrication of a Novel Cu Based Conjugated Coordination Polymer for Effective Electroreduction of Nitrate to Ammonia and Zn–Nitrate Batteries
Cu-N4 Cu3(HITP)2 DFT model · Model · Cu3(HITP)2 surface model; Gibbs free energies at 298.15 K using harmonic approximation; convergence 1e-5 eV and 0.03 eV A-1.
2025 · High-resolution structure of Zn3(HOTP)2 (HOTP = hexaoxidotriphenylene), a three-dimensional conductive MOF
DFT model of Zn3(HOTP)2 3-fold commensurate approximant · Model · Periodic boundary conditions; 3-fold approximate structure with disorder removed; total energy convergence 10^-5 eV; Gamma-centred 3x3x4 k-point mesh.
2025 · Highly Porous, Electrically Conductive Two-Dimensional Nickel–Hexaaminodehydrobenzoannulene Frameworks
Ni3(HI12)2 slipped-AA computational cell · Model · PBEsol+D3 in Quantum ESPRESSO; U=6.4 eV on Ni; slipped-AA model, k-point 3 x 3 x 9; path Gamma-M-K-Gamma-A-L-H-A
2025 · Highly Porous, Electrically Conductive Two-Dimensional Nickel–Hexaaminodehydrobenzoannulene Frameworks
Ni3(HI18)2 slipped-AA computational cell · Model · PBEsol+D3 in Quantum ESPRESSO; U=6.4 eV on Ni; slipped-AA model, k-point 3 x 3 x 9; path Gamma-M-K-Gamma-A-L-H-A
2025 · Highly Porous, Electrically Conductive Two-Dimensional Nickel–Hexaaminodehydrobenzoannulene Frameworks
Ni3(HITP)2 slipped-AA computational cell · Model · PBEsol+D3 in Quantum ESPRESSO; U=6.4 eV on Ni; slipped-AA model, k-point 3 x 3 x 9; path Gamma-M-K-Gamma-A-L-H-A
2025 · In Situ Construction of Amide-Functionalized 2D Conjugated Metal-Organic Frameworks with Multiple Active Sites for High-Performance Potassium-Ion Batteries
DFT model of pristine Cu-HBB-MOF · Model · MESP active-site identification and K insertion energetics for Cu-HBB-MOF
2025 · In Situ Construction of Amide-Functionalized 2D Conjugated Metal-Organic Frameworks with Multiple Active Sites for High-Performance Potassium-Ion Batteries
DFT model of pristine Cu-HBB-MOF · Model · cutoff 520 eV; k-grid 1x1x1 optimisation and 3x3x1 structure calculation; convergence 1e-5 eV and force <0.02 eV/A; spin polarisation for electronic structures
2025 · Interconnected Lamellar 3D Semiconductive PCP for Rechargeable Aqueous Zinc Battery Cathodes
VO-HHTP structural/electronic model · Model · Energy cutoff 400 eV; tetrahedron partial occupancies width 0.05 eV; k-points 8 x 8 x 8; fixed unit cell geometry optimization.
2025 · Ligand-Insertion Strategy for Constructing 2D Conjugated Metal–Organic Framework with Large Pore Size for Electrochemical Analytics
AA-serrated DFT model of Cu3(HHTP)(DHBQ)1.5/1.53 · Model · Electronic energy cutoff 520 eV; 1 x 1 x 5 Monkhorst-Pack k-point mesh; convergence criteria 1e-5 eV energy and 0.035 eV A-1 residual force; AA-serrated model used for electronic properties.
2025 · Ligand-Insertion Strategy for Constructing 2D Conjugated Metal–Organic Framework with Large Pore Size for Electrochemical Analytics
As-prepared Cu3(HHTP)(DHBQ)1.5/1.53 black powder · Powder · PXRD collected with Cu Kalpha radiation over 2-50 deg 2theta; Pawley refinement using Reflex module in BIOVIA Materials Studio 2018.
2025 · Metal-halide porous framework superlattices
S-MBA/PbI2@PCN-606 amine-modified crystals · Single Crystal · Optimized MOF, PbI2@MOF, S-MBA and S-MBA/PbI2@MOF; HOMO/LUMO and binding energies estimated
2025 · Micro-sized conductive metal–organic framework nanosheets for the electrochemical hydrogen evolution reaction in acidic media
DFT slab model Co-HITP · Model · Spin-polarized slab calculations; 500 eV cutoff; 2x2x1 k-points for optimisation and 6x6x1 for electronic structure; implicit solvent dielectric constant 78.36.
2025 · Micro-sized conductive metal–organic framework nanosheets for the electrochemical hydrogen evolution reaction in acidic media
DFT slab model CoNi-HITP · Model · Spin-polarized slab calculations; 500 eV cutoff; 2x2x1 k-points for optimisation and 6x6x1 for electronic structure; implicit solvent dielectric constant 78.36.
2025 · Micro-sized conductive metal–organic framework nanosheets for the electrochemical hydrogen evolution reaction in acidic media
DFT slab model Ni-HITP · Model · Comparison of Ni2+ binding to protonated HITP vs sulfate to rationalise acid stability.
2025 · Micro-sized conductive metal–organic framework nanosheets for the electrochemical hydrogen evolution reaction in acidic media
DFT slab model Ni-HITP · Model · Spin-polarized slab calculations; 500 eV cutoff; 2x2x1 k-points for optimisation and 6x6x1 for electronic structure; implicit solvent dielectric constant 78.36.
2025 · Mixed Ionic and Electronic Conductivity in a Tetrathiafulvalene-Phosphonate Metal-Organic Framework
DFT model of TTFTP-La MOF · Model · 872-atom unit cell; La(III) closed-shell; k-grid 1x1x1 optimisation and 3x3x3 single-point; ZORA scalar relativistic correction.
2025 · Mixed proton-electron conductivity in a dynamic 3D metal-organic framework
Al-DOBDP PBC/DFT water-insertion model · Model · Geometry optimisations with relaxed atomic coordinates and cell parameters; PBC thresholds TOLINTEG 11 11 11 40 90; Brillouin sampling SHRINK 8 24; direct/indirect band gap comparison.
2025 · Modulating the redox states in a 3D conductive MOF for sweat ascorbic acid monitoring
I2@FeTHQ DFT model · Model · PBE/PAW VASP with DFT-D2, 450 eV cutoff, spin polarization
2025 · Multifunctional covalent organic framework with extended π-d conjugated structure for lithium-sulfur batteries
periodic Ni-COF DFT model · Model · VASP PBE/GGA PAW, 600 eV cutoff, DFT-D3, 3x3x1 and 6x6x1 k-point grids; Gaussian 09/B3LYP geometry optimisation also reported
2025 · Multilevel Chiral Semiconductor Metal-Peptide Framework Thin Film for Highly Circularly Polarized Visible Photodetection
CAS-4 structural unit-cell computational model · Model · PAW method; plane-wave cutoff 520 eV; HSE06 with 20% HF and 80% GGA; convergence 1E-5 eV and force <0.02 eV/Angstrom.
2025 · Nanoporous synthetic metal: A nickel MOF with an amino-functionalized macrocyclic ligand
Cu-HATC monolayer model · Model · PBE in Quantum ESPRESSO 7.0; DFT+U; 3 x 3 x 1 k-grid; 50 Ry cutoff; ferromagnetic state; Cu U=5 eV J=1 eV
2025 · Nanoporous synthetic metal: A nickel MOF with an amino-functionalized macrocyclic ligand
Cu-HHTC monolayer model · Model · PBE in Quantum ESPRESSO 7.0; DFT+U; 3 x 3 x 1 k-grid; 50 Ry cutoff; ferromagnetic state; Cu U=5 eV J=1 eV
2025 · Nanoporous synthetic metal: A nickel MOF with an amino-functionalized macrocyclic ligand
Ni-HATC monolayer model · Model · PBE in Quantum ESPRESSO 7.0; DFT+U; 3 x 3 x 1 k-grid; 50 Ry cutoff; ferromagnetic state; Ni U=4 eV J=1 eV
2025 · Photoactivated conductive MOF thin film arrays on micro-LEDs for chemiresistive gas sensing
Co3HHTP2 monolayer DFT model · Model · TMA molecule binding to M3HHTP2 (M = Co, Ni, Cu) monolayer models; amine-metal and methyl-oxygen modes.
2025 · Proton-electron coupling and mixed conductivity in a hydrogen-bonded coordination polymer
Pristine Ni-BAND DFT model · Model · Cell volume and ionic positions optimised from SCXRD structure with fixed cell shape; band structure and DOS post-processed with VASPKIT.
2025 · Proton-electron coupling and mixed conductivity in a hydrogen-bonded coordination polymer
Nitrate-vacancy n-doped Ni-BAND DFT model · Model · NO3- vacancy/removed model used to evaluate n-doping, band-gap reduction and band dispersion.
2025 · Proton-electron coupling and mixed conductivity in a hydrogen-bonded coordination polymer
Pristine Ni-BAND DFT model · Model · Molecular orbital analysis of [Ni(bpy)2(H2O)2(DMF)2]2+ from VASP-optimised structure.
2025 · Proton-electron coupling and mixed conductivity in a hydrogen-bonded coordination polymer
Pristine Ni-BAND DFT model · Model · Computed model comparing Ni-BAND with water ligand and deprotonated hydroxide ligand.
2025 · Radiation-Induced in Situ Construction of 2D Conductive Defect-Rich Metal-Organic Frameworks for High-Performance Supercapacitor
Defective Cu-CAT model · Model · Cl- adsorption/MESP/differential charge density; local organic linker deficiency model
2025 · Radiation-Induced in Situ Construction of 2D Conductive Defect-Rich Metal-Organic Frameworks for High-Performance Supercapacitor
Ideal Cu-CAT model · Model · Cl- adsorption/MESP/differential charge density; DZVP-MOLOPT-SR-GTH basis; GTH pseudopotentials
2025 · Rational Design of Conductive MOF-Based Diatomic Electrocatalysts for Selective Ammonia Synthesis
DFT CuxNiy-DBCO model systems · Model · Plane-wave cutoff 450 eV; Gamma 1 x 1 x 1 k-point grid; 15 A vacuum; dielectric constant 78.5 for water; free-energy corrections at 298.15 K.
2025 · Selenium-Substitution Strategy for Enhanced Mobility, Tunable Bandgap, and Improved Electrochemical Energy Storage in Semiconducting Conjugated Coordination Polymers
Ag4TSHQ powder · Powder · Plane wave cutoff 550 eV; 6x6x2 Monkhorst-Pack k-point mesh for Ag4TSHQ.
2025 · Selenium-Substitution Strategy for Enhanced Mobility, Tunable Bandgap, and Improved Electrochemical Energy Storage in Semiconducting Conjugated Coordination Polymers
Ag4TSHQ powder · Powder · High-resolution synchrotron powder XRD at SSRF BL14B1, lambda = 0.69003 Angstrom; Rietveld refinement in Jana2006 after DFT optimisation.
2025 · Selenium-Substitution Strategy for Enhanced Mobility, Tunable Bandgap, and Improved Electrochemical Energy Storage in Semiconducting Conjugated Coordination Polymers
Ag4TXHQ-1:1 powder · Powder · Models with TTHQ:TSHQ ratios 1:1, 3:1, 7:1 and 11:1; k-point meshes 6x3x2, 1x6x2, 1x3x2 and 1x2x2.
2025 · Semiconductive Coordination Polymer with Multi-Channel Charge Transfer for High-Performance Direct X-ray Detection
DFT model of compound 1 from crystal structure · Model · Crystal structure of 1 used for band structure, PDOS, and band-edge orbital analysis.
2025 · Semiconductive Coordination Polymer with Multi-Channel Charge Transfer for High-Performance Direct X-ray Detection
DFT model of compound 1 from crystal structure · Model · Molecular model from single-crystal structure; IRI map at s = 1.1 a.u.; ESP at B3LYP/6-31G level.
2025 · Solvent-Directed Assembly of π-Stacked 3D Metal-Organic Frameworks with Tunable Conductivity Enhanced by C60 Encapsulation
NU-4000 · Single Crystal · 500 eV cutoff; force convergence 0.01 eV A-1; energy convergence 1e-5 eV; Gamma-centred k-point grid; conjugate-gradient optimisation
2025 · Solvent-Directed Assembly of π-Stacked 3D Metal-Organic Frameworks with Tunable Conductivity Enhanced by C60 Encapsulation
NU-4001 · Single Crystal · 500 eV cutoff; force convergence 0.01 eV A-1; energy convergence 1e-5 eV; Gamma-centred k-point grid; conjugate-gradient optimisation
2025 · Solvent-Directed Assembly of π-Stacked 3D Metal-Organic Frameworks with Tunable Conductivity Enhanced by C60 Encapsulation
NU-4002 · Single Crystal · 500 eV cutoff; force convergence 0.01 eV A-1; energy convergence 1e-5 eV; Gamma-centred k-point grid; conjugate-gradient optimisation
2025 · Solvent-Directed Assembly of π-Stacked 3D Metal-Organic Frameworks with Tunable Conductivity Enhanced by C60 Encapsulation
NU-4003 · Single Crystal · 500 eV cutoff; force convergence 0.01 eV A-1; energy convergence 1e-5 eV; Gamma-centred k-point grid; conjugate-gradient optimisation
2025 · Solvent-Directed Assembly of π-Stacked 3D Metal-Organic Frameworks with Tunable Conductivity Enhanced by C60 Encapsulation
NU-4003-C60 · Single Crystal · 500 eV cutoff; force convergence 0.01 eV A-1; energy convergence 1e-5 eV; Gamma-centred k-point grid; conjugate-gradient optimisation
2025 · Structural Control of Photoconductivity in a Flexible Titanium-Organic Framework
MUV-35 computational model · Model
2025 · Structure-directing effect of terephthalate in bridging Zn(ii)- and Cd(ii)-based coordination polymers towards application in the detection of trace quantities of Pd2+ in aqueous media and their electrical conductivities
CP1 as-synthesised block-shaped yellow crystals · Single Crystal · Single-crystal coordinates/repeating coordination motif used; full polymeric network not computed.
2025 · Structure-directing effect of terephthalate in bridging Zn(ii)- and Cd(ii)-based coordination polymers towards application in the detection of trace quantities of Pd2+ in aqueous media and their electrical conductivities
CP2 as-synthesised yellow needle-like crystals · Single Crystal · Single-crystal coordinates/repeating coordination motif used; full polymeric network not computed.
2025 · Tuning the dxy Orbital Energy Level in 2D Cobalt-Organic-Framework via in-Plane Conjugated Phthalocyanine for Self-Powered Sensing
2D MOF@Pc nanosheets · Nanosheet · Pc molecule placed on surface of 2D MOF; entire system energy optimised; pDOS and ELF slices calculated.
2025 · Tuning the Structure-Property Relationships of Metallophthalocyanine-Based Two-Dimensional Conductive Metal-Organic Frameworks with Different Metal Linkages
CuPc-O-Cu DFT model system · Model · 520 eV cutoff; PBEsol geometry optimisation; 2 x 2 x 4 gamma-centred k-mesh; DFT+U for Ni/Cu; Grimme D3; HSEsol band structures along Gamma-Z.
2025 · Turning 2D MOFs into Mixed Ionic-Electronic Conductors via Side Chain Engineering
Cu-1EG computational model · Model · PAW/PBE, 520 eV cutoff, DFT-D3(BJ), full relaxation; k-path for P-62m
2025 · Turning 2D MOFs into Mixed Ionic-Electronic Conductors via Side Chain Engineering
Ni-1EG computational model · Model · PAW/PBE, 520 eV cutoff, DFT-D3(BJ), full relaxation; k-path for P-62m
2025 · Turning 2D MOFs into Mixed Ionic-Electronic Conductors via Side Chain Engineering
Ni-2EG computational model · Model · PAW/PBE, 520 eV cutoff, DFT-D3(BJ), full relaxation; k-path for P-62m
2025 · Turning 2D MOFs into Mixed Ionic-Electronic Conductors via Side Chain Engineering
Ni-nBu computational model · Model · PAW/PBE, 520 eV cutoff, DFT-D3(BJ), full relaxation; k-path for P-62m
2025 · Two dimensional Conjugated Metal–Organic Frameworks with Multiple Redox-Active Sites towards High-Performance Sodium-Ion Battery
Cu-TTPQ and Cu-TTPQ-nNa computational models · Model · Calculated LUMO-HOMO levels of cyclodehydrogenated 8OH-TBPQ, 8OH-DDQP and 8OH-TTPQ ligands.
2025 · Two dimensional Conjugated Metal–Organic Frameworks with Multiple Redox-Active Sites towards High-Performance Sodium-Ion Battery
Cu-TTPQ and Cu-TTPQ-nNa computational models · Model · Optimised Cu-TTPQ-nNa structures; adsorption energies and calculated redox potentials.
2025 · Two-Dimensional π-d Conjugated Conductive Metal-Organic Framework with Triple Active Centers as High-Performance Cathodes for Flexible Zinc Batteries
DFT model of 1D Cu-TABQ · Model · HOMO-LUMO electronic structure of 1D Cu-TABQ model for comparison to 2D Cu-TABQ.
2025 · Two-Dimensional π-d Conjugated Conductive Metal-Organic Framework with Triple Active Centers as High-Performance Cathodes for Flexible Zinc Batteries
DFT model of 2D Cu-TABQ · Model · Geometry optimisation and frequency calculation; HOMO-LUMO levels and ESP distribution interpreted for Zn adsorption sites.
2025 · Unveiling high-mobility hot carriers in a two-dimensional conjugated coordination polymer
Cu3BHT DFT valence-state model series · Model · 500 eV plane-wave cutoff; 2 x 3 x 4 Gamma-centred K-point grid for geometry optimization; Cu+/Cu2+ states adjusted via NELECT.
2024 · 2D Conductive Metal-Organic Frameworks Based on Tetraoxa[8]circulenes as Promising Cathode for Aqueous Zinc Ion Batteries
Cu-TOC black powder / pressed pellet · Powder · 2D monolayers linked by 8OH-TOC and metal nodes; 1.5 nm interlayer distance for monolayers; 550 eV cutoff; 2x2x1 Monkhorst-Pack mesh; AA, AA prime and AB stacked models compared with experimental PXRD.
2024 · A Computation-Guided Design of Highly Defined and Dense Bimetallic Active Sites on a Two-Dimensional Conductive Metal–Organic Framework for Efficient H2O2 Electrosynthesis
M2-TCPP(Co) DFT supercell set · Model · M2-TCPP(Co) and TCPP(M1) models; cutoff 400 eV; force 0.02 eV/A; energy 1e-6 eV
2024 · A Route to Two-Dimensional Room-Temperature Organometallic Multiferroics: The Marriage of d-p Spin Coupling and Structural Inversion Symmetry Breaking
Cr(1,2-oxazine)2 periodic monolayer/square-MOF model · Model · FiM and FM states compared by PBE+U and HSE06; exchange parameter derived from FM-FiM energy difference; Curie temperature from Monte Carlo specific-heat peak.
2024 · A Route to Two-Dimensional Room-Temperature Organometallic Multiferroics: The Marriage of d-p Spin Coupling and Structural Inversion Symmetry Breaking
Cr(1,2-oxazine)2 periodic monolayer/square-MOF model · Model · U = 3 eV and J = 1 eV for Cr 3d; 20 Angstrom vacuum; 520 eV plane-wave cutoff; convergence 1e-6 eV and 0.01 eV/Angstrom; 6x6x1 k-mesh; AIMD 8 ps with 1 fs timestep in 2x2x1 supercell; MC on 24x24x1 grid.
2024 · A Route to Two-Dimensional Room-Temperature Organometallic Multiferroics: The Marriage of d-p Spin Coupling and Structural Inversion Symmetry Breaking
Cr(1,2-oxazine)2 periodic monolayer/square-MOF model · Model · FE, interchain AFE and intrachain AFE phases compared; CINEB pathway SI-S1-S2-S3-SII evaluated.
2024 · A Route to Two-Dimensional Room-Temperature Organometallic Multiferroics: The Marriage of d-p Spin Coupling and Structural Inversion Symmetry Breaking
Cr(1,2,3,4-trazine)2 periodic monolayer/square-MOF model · Model · FiM and FM states compared by PBE+U and HSE06; exchange parameter derived from FM-FiM energy difference; Curie temperature from Monte Carlo specific-heat peak.
2024 · A Route to Two-Dimensional Room-Temperature Organometallic Multiferroics: The Marriage of d-p Spin Coupling and Structural Inversion Symmetry Breaking
Cr(1,2,3,4-trazine)2 periodic monolayer/square-MOF model · Model · FE, interchain AFE and intrachain AFE phases compared; CINEB pathway SI'-S1'-S2'-S3'-SII' evaluated.
2024 · A Route to Two-Dimensional Room-Temperature Organometallic Multiferroics: The Marriage of d-p Spin Coupling and Structural Inversion Symmetry Breaking
Cr(1,2,4-triazine)2 periodic monolayer/square-MOF model · Model · FiM and FM states compared by PBE+U and HSE06; exchange parameter derived from FM-FiM energy difference; Curie temperature from Monte Carlo specific-heat peak.
2024 · A Route to Two-Dimensional Room-Temperature Organometallic Multiferroics: The Marriage of d-p Spin Coupling and Structural Inversion Symmetry Breaking
Cr(1,2,4-triazine)2 periodic monolayer/square-MOF model · Model · FE, interchain AFE and intrachain AFE phases compared; CINEB pathway SI'-S1'-S2'-S3'-SII' evaluated.
2024 · Acid-Dependent Charge Transport in a Solution-Processed 2D Conductive Metal-Organic Framework
DFT model Cu3HHTATP2 · Model · Gamma-centred 1x1x3 k-mesh, 500 eV plane-wave cutoff, ionic convergence 0.005 eV A^-1, electronic convergence 10^-5 eV.
2024 · Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework
Fe3(THT)2 PBC-DFT comparison model systems · Model · Fe3(THT)2 calculated at the same level of theory as Ni3(THT)2 for comparison
2024 · Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework
Ni3(THT)2 PBC-DFT model systems · Model · single unit cell; plane-wave cutoff 520 eV; normal pseudopotential; HSE06-D3BJ geometry and band structure; PBE+U with U=4 eV and J=0 eV; 1x1x7 and 3x3x23 Gamma-centred k-point grids
2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Cd3C6O6 monolayer model · Model · Cd3C6O6 monolayer, AA-stacked, and AB-stacked/third stacked geometry compared; transport calculated at 300 K.
2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Zn3C6O6 monolayer model · Model · PBE+U with U = 3 eV and J = 0 for localised d orbitals; 550 eV plane-wave cutoff; DFT-D3 zero damping; energy convergence 1e-5 eV; force convergence 0.01 eV/A for DFT and 1e-4 eV/A for DFTB; BoltzTraP2 at 300 K with constant relaxation time 1e-14 s.
2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Flat AA-stacked Ni3(HITP)2 model · Model · Flat and wavy AA-stacked models compared; metallic for most methods except DFTB-mio.
2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Flat Ni3(HITP)2 monolayer model · Model · Flat and wavy monolayer TE properties compared at 300 K.
2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Zn3C6O6 AA-stacked model · Model · Metallic systems plotted over approximately 3 kBT window around EF; DFTB-3ob predicted wide-band-gap semiconductor instead.
2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Zn3C6O6 monolayer model · Model · Fermi energy set between valence and conduction bands for semiconductor TE plots; transport calculated at 300 K.
2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Zn3C6O6 serrated model · Model · Calculated at 300 K; natural and adjusted band-gap comparisons were made.
2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Zn-NH-MOF AA-stacked model · Model · AA-stacked Zn-NH-MOF modelled as semiconductor; DFT-PBE and GFN-xTB compared for p/n transport.
2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Wavy Zn-NH-MOF monolayer model · Model · Main wavy monolayer geometry; thermoelectric transport calculated at 300 K.
2024 · Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Zn-NH-MOF serrated model · Model · Serrated structures from DFT and SCC-DFTB differ; adjusted band-gap tests also performed.
2024 · Chromone-Based Cd(II) Fluorescent Coordination Polymer Fabricated to Study Optoelectronic and Explosive Sensing Properties
Complex 1 light-yellow X-ray-quality crystals · Single Crystal · HOMO-LUMO energies of asymmetric units of complexes 1-4, TNP and DNP.
2024 · Conductive Ni3(HITP)2 nanofilm with asymmetrical morphology prepared by gas–liquid interface self-assembly for glucose sensing
Ni3(HITP)2 glucose adsorption model · Model · Periodic slab model; 15 A vacuum layer; glucose adsorption energy Eads = Etotal - Eglucose - Ecatalyst.
2024 · Control of the Hydroquinone/Benzoquinone Redox State in High-Mobility Semiconducting Conjugated Coordination Polymers
Ag4TTBQ first-principles crystal-structure model · Model · VASP 5.4; GGA with D2 dispersion and PAW potential for relaxation; 6 x 6 x 2 Gamma-centred mesh; 550 eV cutoff; HSE06 band structure/PDOS.
2024 · Control of the Hydroquinone/Benzoquinone Redox State in High-Mobility Semiconducting Conjugated Coordination Polymers
Ag4TTHQ first-principles crystal-structure model · Model · VASP 5.4; GGA with D2 dispersion and PAW potential for relaxation; 6 x 6 x 2 Gamma-centred mesh; 550 eV cutoff; HSE06 band structure/PDOS.
2024 · De Novo Design and Facile Synthesis of Highly Crystalline 2D Conductive Metal-Organic Frameworks: A “Rotor-Stator” Strategy
Cu-DCB-MOF HSE06 model · Model · PAW, PBE, DFT-D3, 450 eV cutoff, 1 x 1 x 1 k-points for optimisation, HSE06 for electronic structures.
2024 · Electrodeposition of Ni/Cu Bimetallic Conductive Metal–Organic Frameworks Electrocatalysts with Boosted Oxygen Reduction Activity for Zinc–Air Batteries
Cu3(HITP)2 DFT model · Model · Geometry optimised until forces below 0.05 eV/A; total energies converged to 1e-5 eV; Gibbs free energy G = Etot + EZPE - TS.
2024 · Electrodeposition of Ni/Cu Bimetallic Conductive Metal–Organic Frameworks Electrocatalysts with Boosted Oxygen Reduction Activity for Zinc–Air Batteries
Ni3(HITP)2 DFT model · Model · Geometry optimised until forces below 0.05 eV/A; total energies converged to 1e-5 eV; Gibbs free energy G = Etot + EZPE - TS.
2024 · Electrodeposition of Ni/Cu Bimetallic Conductive Metal–Organic Frameworks Electrocatalysts with Boosted Oxygen Reduction Activity for Zinc–Air Batteries
Ni3(HITP)2 DFT model · Model · Geometry optimised until forces below 0.05 eV/A; total energies converged to 1e-5 eV; Gibbs free energy G = Etot + EZPE - TS.
2024 · Electrodeposition of Ni/Cu Bimetallic Conductive Metal–Organic Frameworks Electrocatalysts with Boosted Oxygen Reduction Activity for Zinc–Air Batteries
Cu3(HITP)2 DFT model · Model · TDOS and PDOS used to compare electronic states near the Fermi level and adsorbed O orbital overlap.
2024 · Electrodeposition of Ni/Cu Bimetallic Conductive Metal–Organic Frameworks Electrocatalysts with Boosted Oxygen Reduction Activity for Zinc–Air Batteries
Cu3(HITP)2 DFT model · Model · TDOS and PDOS used to compare electronic states near the Fermi level and adsorbed O orbital overlap.
2024 · Electrodeposition of Ni/Cu Bimetallic Conductive Metal–Organic Frameworks Electrocatalysts with Boosted Oxygen Reduction Activity for Zinc–Air Batteries
Ni3(HITP)2 DFT model · Model · TDOS and PDOS used to compare electronic states near the Fermi level and adsorbed O orbital overlap.
2024 · Electrosynthesis of a Nickel-Based Conductive Metal-Organic Framework with Controlled Morphology for Enhanced Capacitance
Solvothermal bulk Ni-HHTP powder/pellet · Pellet · BET surface area and pore size measured with Micromeritics ASAP 2020 PLUS; N2 sorption isotherm at 77 K.
2024 · Electrosynthesis of a Nickel-Based Conductive Metal-Organic Framework with Controlled Morphology for Enhanced Capacitance
Detached Ni-HHTP-Disc powder/pellet · Pellet · BET surface area and pore size measured with Micromeritics ASAP 2020 PLUS; N2 sorption isotherm at 77 K.
2024 · Electrosynthesis of a Nickel-Based Conductive Metal-Organic Framework with Controlled Morphology for Enhanced Capacitance
Detached Ni-HHTP-Flower powder/pellet · Pellet · BET surface area and pore size measured with Micromeritics ASAP 2020 PLUS; N2 sorption isotherm at 77 K.
2024 · Enhancement of the performance of Ge–air batteries under high temperatures using conductive MOF-modified Ge anodes
DFT model of H2O adsorbed on Ge substrate · Model · H2O adsorption energy on Ge substrate model; k-point mesh 2 x 2 x 2 for Ge and force tolerance 0.02 eV/Angstrom.
2024 · Enhancement of the performance of Ge–air batteries under high temperatures using conductive MOF-modified Ge anodes
DFT model of H2O adsorbed on Ni3(HITP)2 · Model · H2O adsorption energy on Ni3(HITP)2 film model; k-point mesh 2 x 1 x 1 for Ni3(HITP)2 and force tolerance 0.02 eV/Angstrom.
2024 · Enhancing Near-Infrared Photothermal Performance by Molecular Aggregation Optimization in Semiconductive Coordination Polymers
compound 1 computational model · Model · Structural model built from single-crystal XRD data; plane-wave cutoff 750 eV.
2024 · Enhancing Near-Infrared Photothermal Performance by Molecular Aggregation Optimization in Semiconductive Coordination Polymers
compound 2 computational model · Model · Structural model built from single-crystal XRD data; plane-wave cutoff 750 eV.
2024 · Enhancing Near-Infrared Photothermal Performance by Molecular Aggregation Optimization in Semiconductive Coordination Polymers
compound 1 computational model · Model · Pi-dimers selected from crystal structures of compounds 1 and 2.
2024 · From insulator to semiconductor: effect of host-guest interactions on charge transport in M-MOF-74 metal-organic frameworks
DFT model of TCNQ@Cu-MOF-74 · Model · Geometry optimisation with single k-point, 400 eV cutoff, forces <0.01 eV/atom; single-point DOS/Bader with 2x2x2 k-point grid.
2024 · From insulator to semiconductor: effect of host-guest interactions on charge transport in M-MOF-74 metal-organic frameworks
DFT model of TCNQ@Mn-MOF-74 · Model · Geometry optimisation with single k-point, 400 eV cutoff, forces <0.01 eV/atom; single-point DOS/Bader with 2x2x2 k-point grid.
2024 · High-Performance H2S Sensors to Detect SF6 Leakage
Co1.8Ni1.2(HITP)2 DFT model · Model · H2S adsorption energy, charge transfer and PDOS on Co1.8Ni1.2(HITP)2 model; plane-wave cutoff 400 eV; k-point grids 2 x 2 x 5 and 4 x 4 x 5.
2024 · High-Performance H2S Sensors to Detect SF6 Leakage
Co3(HITP)2 DFT model · Model · H2S adsorption energy and charge transfer on Co3(HITP)2 model; plane-wave cutoff 400 eV; k-point grids 2 x 2 x 5 and 4 x 4 x 5.
2024 · High-Performance H2S Sensors to Detect SF6 Leakage
Ni3(HITP)2 DFT model · Model · H2S adsorption energy and charge transfer on Ni3(HITP)2 model; plane-wave cutoff 400 eV; k-point grids 2 x 2 x 5 and 4 x 4 x 5.
2024 · High-Performance Ni3(HHTP)2 Film-Based Flexible Field-Effect Transistor Gas Sensors
NO2 on Ni3(HHTP)2 computational adsorption model · Model · CP2K mixed Gaussian/plane-wave DFT; Goedecker-Teter-Hutter pseudopotential, double-zeta plus polarisation basis, 360 eV auxiliary plane-wave cutoff, PBE functional, BFGS optimisation, SCF convergence 1.0 x 10^-6 au, Grimme DFT-D3 van der Waals correction; NO2 adsorption energy calculated as E(NO2@Ni3(HHTP)2) - E(Ni3(HHTP)2) - E(NO2).
2024 · Hydrogenic Defects in Ferromagnetic Cu3(HITP)2 (HITP ≡ 2,3,6,7,10,11-Hexaiminotriphenylene), a 2D Metal-Organic Framework
Pristine monolayer Cu3(HITP)2 computational cell · Model · Plane-wave cutoff 500 eV; Gamma-centred 2 x 2 x 1 k-point mesh; 20 Angstrom z-direction vacuum; force convergence <0.01 eV/Angstrom; final energy change <1e-6 eV per atom.
2024 · In Situ Growth of Conductive Metal-Organic Framework onto Cu2O for Highly Selective and Humidity-Independent Hydrogen Sulfide Detection in Food Quality Assessment
Cu2O@CuHHTP-3 powder · Powder · H2O adsorption configurations and adsorption energies on Cu2O and CuHHTP; Cu2O (111) slab and MOF molecule model.
2024 · Large-Area Metal–Organic Framework Glasses for Efficient X-Ray Detection
DFT model of ZnPIm · Model · Plane-wave cutoff 400 eV; Gamma-centred k-mesh with k-spacing 0.25 A^-1.
2024 · Layered coordination polymer with two-dimensional covalent bismuth-organic networks: Semiconductor and lithium ion storage
DSBDC charged-state gas-phase DFT model set · Model · Gas-phase DSBDC molecular models optimized at B3LYP/6-31+G(d,p); HOMO plots for charged states.
2024 · Macrocyclic ligand-driven ion selectivity and high surface area in a 2D conductive MOF
EP ligand model · Model · wB97XD/def2-svp with SMD implicit methanol; IGMH at isovalue dginter = 0.001 a.u.
2024 · Macrocyclic ligand-driven ion selectivity and high surface area in a 2D conductive MOF
EP ligand model · Model · Gaussian 16; B3LYP-D3BJ/def2-svp optimisations; neutral and deprotonated models in gas phase and DMF solution
2024 · Manipulating Photoconduction in Cu-Pyrene 1-D Coordination Nanosheets by Modulating Interlayer π-π Stacking
Cu-PTT nanosheet powder · Nanosheet · Plane-wave cutoff 400 eV, real-space grid 0.14 A, periodic boundary conditions, BFGS optimisation until forces below 0.05 eV.
2024 · Manipulating Photoconduction in Cu-Pyrene 1-D Coordination Nanosheets by Modulating Interlayer π-π Stacking
Cu-tBuPTT nanosheet powder · Nanosheet · Plane-wave cutoff 400 eV, real-space grid 0.14 A, periodic boundary conditions, BFGS optimisation until forces below 0.05 eV.
2024 · Metal-organic frameworks with fine-tuned interlayer spacing for microwave absorption
Zn3Cu1-HHTP powder/rod crystals · Powder · Models built from Co-HHTP by metal substitution; 2 x 2 x 8 Monkhorst-Pack k-mesh including Gamma; ionic/electronic convergence 0.02 eV A^-1 and 1e-6 eV.
2024 · Photocatalytic Hydrogen Peroxide Production through Functionalized Semiconductive Metal-Organic Frameworks
EFB-MOF computational model · Model · Full optimisation, excited-state calculations, wavefunction/electrostatic potential/exciton binding energy calculations.
2024 · Photocatalytic Hydrogen Peroxide Production through Functionalized Semiconductive Metal-Organic Frameworks
EFB-MOF powder · Powder · N2 isotherm at 77 K; results reported for DPT-MOF, PA-MOF, and EFB-MOF.
2024 · Reaction-Type-Dependent Behavior of Redox-Hopping in MOFs─Does Charge Transport Have a Preferred Direction?
[Ru(bpy)2(bpy-COOH)] charge-state DFT models · Model · UB3LYP-D3BJ/6-311G(d,p)[H,C,N,O]/SDD[Ru] in Gaussian16, with and without MeCN PCM; standard four-point method on adiabatic potential-energy surfaces.
2024 · Reaction-Type-Dependent Behavior of Redox-Hopping in MOFs─Does Charge Transport Have a Preferred Direction?
[Ru(bpy)2(bpy-COOH)] charge-state DFT models · Model · RMSD of optimized 1+ and 3+ structures relative to optimized 2+ [RuII(bpy)2(bpy-COOH)]2+, with and without MeCN PCM.
2024 · Redox-active conductive metal-organic framework with high lithium capacities at low temperatures
DFT SKIER-5/Ni(TATH) model · Model · Plane-wave cutoff 450 eV; gamma-only k-point; U-J = 6.4 eV on Ni; HSE06 band gap; non-periodic HOMO/LUMO model
2024 · Redox-active conductive metal-organic framework with high lithium capacities at low temperatures
DFT SKIER-5/Ni(TATH) model · Model · Six Li atoms added per step until averaged Li-binding energy became positive; single Li binding sites compared with graphite
2024 · Redox-active conductive metal-organic framework with high lithium capacities at low temperatures
SKIER-5 cyan solid powder · Powder · Powder XRD with Cu Kalpha1 radiation; DFT model used to assign 1D P1 structure
2024 · Regulating Electronic Structure of Bimetallic NiFe-THQ Conductive Metal–Organic Frameworks to Boost Catalytic Activity for Oxygen Evolution Reaction
NixFe1-x-THQ series · Powder · Calculated M-O bond lengths for Fe-THQ, Ni-THQ and Ni0.5Fe0.5-THQ Fe/Ni sites.
2024 · Regulating Electronic Structure of Bimetallic NiFe-THQ Conductive Metal–Organic Frameworks to Boost Catalytic Activity for Oxygen Evolution Reaction
Ni0.5Fe0.5-THQ · Powder · Calculated Gibbs free energies and elementary reaction free energy changes at 1.23 V.
2024 · Regulating Electronic Structure of Bimetallic NiFe-THQ Conductive Metal–Organic Frameworks to Boost Catalytic Activity for Oxygen Evolution Reaction
Ni0.5Fe0.5-THQ · Powder · Plane-wave cutoff 400 eV; Monkhorst-Pack 2x2x1 k-points for optimisation/SCF and 9x9x1 for DOS; residual force <0.01 eV/A; energy <1e-5 eV; z vacuum 15 A; CHE model for OER free energies.
2024 · Single-Atom Catalysts in Conductive Metal-Organic Frameworks: Enabling Reversible Gas Sensing at Room Temperature
Pd1-Cu3(HITP)2 DFT model · Model · NO2 adsorption, charge transfer, and framework deformation for pristine cMOF and Pd1-cMOF models.
2024 · Single-Atom Catalysts in Conductive Metal-Organic Frameworks: Enabling Reversible Gas Sensing at Room Temperature
Pd1-Cu3(HITP)2 DFT model · Model · Pd single-atom binding to Cu3(HITP)2 at interplanar 1D pore-wall, N-Pd-N basal-plane, and N-Pd-Cu basal-plane sites.
2024 · Solid-State Electrochemical Carbon Dioxide Capture by Conductive Metal-Organic Framework Incorporating Nickel Bis(diimine) Units
Ni3(HITP)2 DFT model set · Model · Ni(DIB)2: Gaussian 16, B3LYP/def2-SVP with SMD; TD-SCF 6-311G++(d,p). Ni3(HITP)2: Dmol3, GGA-PBE, DN basis, DSPP core treatment.
2024 · Superior Charge Transport in Ni-Diamine Conductive MOFs
DFT model of oxidised Cu3(HITT)2 · Model · Oxidised Cu3(HITT)2 modelled by removing one electron from pristine Cu3(HITT)2.
2024 · Superior Charge Transport in Ni-Diamine Conductive MOFs
DFT model of pristine Cu3(HITT)2 · Model · VASP 5.4.1; PAW/PBE, DFT-D3, DFT+U for Cu (U=4.0 eV), HSE06 band structure.
2024 · Superior Charge Transport in Ni-Diamine Conductive MOFs
DFT model of pristine Ni3(HITT)2 · Model · VASP 5.4.1; PAW/PBE, DFT-D3, HSE06 with 20% exact exchange; band path includes in-plane Gamma-M-K-Gamma and out-of-plane Gamma-A.
2024 · Synthesis and structure of a non-van-der-Waals two-dimensional coordination polymer with superconductivity
Cu3BHT atomic-structure computational model · Model · GGA-PBE; Quantum ESPRESSO ultrasoft pseudopotentials with 80 Ry wavefunction and 640 Ry charge-density cutoffs; VASP PAW with 500 eV cutoff for kagome-zone unfolding.
2024 · Triazacoronene-Based 2D Conductive Metal–Organic Framework for High-Capacity Lithium Storage
Cu-TAC DFT model · Model · Band structure, PDOS and VBM/CBM charge density after structural relaxation to forces below 0.01 eV/A.
2024 · Triazacoronene-Based 2D Conductive Metal–Organic Framework for High-Capacity Lithium Storage
HHB/HHTP/6OH-COR/6OH-TAC molecular DFT models · Model · LUMO/HOMO and ESP maps for HHB, HHTP, 6OH-COR and 6OH-TAC; ESP isovalue 0.02.
2024 · Triazacoronene-Based 2D Conductive Metal–Organic Framework for High-Capacity Lithium Storage
as-synthesised Cu-TAC powder · Powder · Micromeritics ASAP 2460 at liquid nitrogen temperature.
2024 · Tunable Charge Transport and Spin Dynamics in Two-Dimensional Conjugated Metal-Organic Frameworks
DFT model of Ni3(HATI_H)2 · Model · DZVP-MOLOPT-SR-GTH basis, GPW, GTH pseudopotentials, DFT-D3(BJ), 600 eV plane-wave cutoff, U-J = 3 eV, Gamma-centred 4x1x1 k-point mesh.
2024 · Tunable Charge Transport and Spin Dynamics in Two-Dimensional Conjugated Metal-Organic Frameworks
DFT model of Ni3(HATI_iPr)2 · Model · DZVP-MOLOPT-SR-GTH basis, GPW, GTH pseudopotentials, DFT-D3(BJ), 600 eV plane-wave cutoff, U-J = 3 eV, Gamma-centred 4x1x1 k-point mesh.
2024 · Tunable Charge Transport and Spin Dynamics in Two-Dimensional Conjugated Metal-Organic Frameworks
DFT model of Ni3(HATI_nPr)2 · Model · DZVP-MOLOPT-SR-GTH basis, GPW, GTH pseudopotentials, DFT-D3(BJ), 600 eV plane-wave cutoff, U-J = 3 eV, Gamma-centred 4x1x1 k-point mesh.
2024 · Tunable Charge Transport and Spin Dynamics in Two-Dimensional Conjugated Metal-Organic Frameworks
DFT model of Ni3(HATI_vPr)2 · Model · DZVP-MOLOPT-SR-GTH basis, GPW, GTH pseudopotentials, DFT-D3(BJ), 600 eV plane-wave cutoff, U-J = 3 eV, Gamma-centred 4x1x1 k-point mesh.
2024 · Two-Dimensional Conjugated Metal–Organic Frameworks with a Ring-in-Ring Topology and High Electrical Conductance
Co-DHHBTN computational model · Model · CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.
2024 · Two-Dimensional Conjugated Metal–Organic Frameworks with a Ring-in-Ring Topology and High Electrical Conductance
Cu-DHHBTN computational model · Model · CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.
2024 · Two-Dimensional Conjugated Metal–Organic Frameworks with a Ring-in-Ring Topology and High Electrical Conductance
Cu-HHB computational model · Model · CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.
2024 · Two-Dimensional Conjugated Metal–Organic Frameworks with a Ring-in-Ring Topology and High Electrical Conductance
Cu-HHTN computational model · Model · CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.
2024 · Two-Dimensional Conjugated Metal–Organic Frameworks with a Ring-in-Ring Topology and High Electrical Conductance
Cu-HHTP computational model · Model · CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.
2024 · Two-Dimensional Conjugated Metal–Organic Frameworks with a Ring-in-Ring Topology and High Electrical Conductance
Ni-DHHBTN computational model · Model · CASTEP/Materials Studio; mGGA-RSCAN; 1 x 1 x 6 k-point mesh; Gaussian16 B3LYP/6-311G(++) for ligand/linkage orbitals where applicable.
2024 · Upgrading Structural Conjugation in Three-Dimensional Ni-Based Metal-Organic Frameworks for Promoting Electrical Conductivity and Specific Capacitance
BPE ligand computational model · Model · B3LYP/6-31G using Gaussian 09W
2024 · Upgrading Structural Conjugation in Three-Dimensional Ni-Based Metal-Organic Frameworks for Promoting Electrical Conductivity and Specific Capacitance
BPY ligand computational model · Model · B3LYP/6-31G using Gaussian 09W
2023 · 2D conjugated metal-organic framework as a proton-electron dual conductor
As-synthesised Zn-HHTP-H2O powder · Powder · N2 sorption at 77 K; BET sample activated by evacuation and heating to 80 deg C for 2 h.
2023 · A chiral SrSi2 (srs) superstructure constructed by a dual interaction system showing isotropic electrical conductivity
One-helical-pitch pi-stacked column model of compound 1 · Model · Calculation performed on a pi-stacked column consisting of one helical pitch to evaluate band gap and HOMO/LUMO distributions.
2023 · A Conductive 2D Conjugated Tetrathia[8]circulene-Based Nickel Metal–Organic Framework for Energy Storage
DFT 2D Ni-TTC monolayer model · Model · VASP; PBE; plane-wave cutoff 550 eV; 2x2x1 mesh for monolayer; optB88 vdW for AA' stacked model; Material Studio and Jana2006 for simulated PXRD/profile fitting
2023 · A Humidity-Induced Large Electronic Conductivity Change of 107 on a Metal-Organic Framework for Highly Sensitive Water Detection
DFT model of water adsorbed in H2SO4@(NH2)2-MIL-125 · Model · Periodically repeated slab calculations with Grimme DFT-D correction, Fermi smearing 0.005 Hartree, relaxed to ground state
2023 · A Novel Electrocatalyst Pd(II)@Ni3(HITP)2 for Ultrasensitive Detection of Chloramphenicol: Experimental and Computational Investigation
PdCl2 adsorbed on Ni3(HITP)2 DFT models · Model · PBE/GGA PAW VASP calculations with DFT-D3, 400 eV cutoff, 1x1x1 k-point grid, 2x2 MOF supercells.
2023 · A Novel Electrocatalyst Pd(II)@Ni3(HITP)2 for Ultrasensitive Detection of Chloramphenicol: Experimental and Computational Investigation
Pd-substituted Ni3-xPdx(HITP)2 DFT model · Model · Pd substitution reaction and alloy energy for Ni3-xPdx(HITP)2 model.
2023 · A Triptycene-Based 2D MOF with Vertically Extended Structure for Improving the Electrocatalytic Performance of CO2 to Methane
2D-vc-MOF(Cu) monolayer DFT slab · Model · 5 x 5 x 1 Monkhorst-Pack grid; force convergence <0.01 eV/A; energy change <1e-5 eV; Gibbs free energy corrections include ZPE, entropy, electrode potential, and pH.
2023 · A Triptycene-Based 2D MOF with Vertically Extended Structure for Improving the Electrocatalytic Performance of CO2 to Methane
Cu3(HHTP)2 monolayer DFT slab · Model · Same computational settings used for Cu3(HHTP)2 comparator.
2023 · A Triptycene-Based 2D MOF with Vertically Extended Structure for Improving the Electrocatalytic Performance of CO2 to Methane
2D-vc-MOF(Cu) activated for gas adsorption · Powder · Activated powder measured on Quantachrome Autosorb-iQ; BET evaluated over P/P0 = 0.05-0.40.
2023 · Ag Nanoparticles-Induced Metallic Conductivity in Thin Films of 2D Metal-Organic Framework Cu3(HHTP)2
Pristine Cu3(HHTP)2 DFT model · Model · Calculated DOS of pristine Cu3(HHTP)2
2023 · Ag Nanoparticles-Induced Metallic Conductivity in Thin Films of 2D Metal-Organic Framework Cu3(HHTP)2
Cu3(HHTP)2/Ag interface DFT model · Model · Calculated DOS and charge density of Cu3(HHTP)2/Ag interface
2023 · Ag Nanoparticles-Induced Metallic Conductivity in Thin Films of 2D Metal-Organic Framework Cu3(HHTP)2
Pristine CuTCNQ DFT model · Model · Calculated DOS of pristine CuTCNQ
2023 · Ag Nanoparticles-Induced Metallic Conductivity in Thin Films of 2D Metal-Organic Framework Cu3(HHTP)2
CuTCNQ/Ag interface DFT model · Model · Calculated DOS and charge density of CuTCNQ/Ag interface
2023 · CO2 Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study
Reoptimised pristine PcCu 2D MOF monolayer model cell · Model · Geometry optimisations used 1.5 nm z-vacuum, force convergence 0.02 eV/A, electronic convergence 1e-5 eV; vibrational corrections at 298.15 K.
2023 · CO2 Reduction to Methane and Ethylene on a Single-Atom Catalyst: A Grand Canonical Quantum Mechanics Study
Reoptimised pristine PcCu 2D MOF monolayer model cell · Model · Optimised pristine MOF monolayer model; electronic properties computed after geometry optimisation.
2023 · CO2-Sensitive Porous Magnet: Antiferromagnet Creation from a Paramagnetic Charge-Transfer Layered Metal-Organic Framework
DFT site-A model with and without CO2 · Model · Gas-phase spin-unrestricted broken-symmetry calculations on site-A and site-B models with and without CO2; ferrimagnetic and ferromagnetic states compared by Yamaguchi equation.
2023 · Conductive Lanthanide Metal-Organic Frameworks with Exceptionally High Stability
as-synthesised Gd4-MOF single crystals · Single Crystal · cutoff 550 eV; k-points 4 x 4 x 2; Ueff 4.6 eV Gd, 4.8 eV Tm, 5.5 eV Lu; spin polarization for Gd4/Tm4
2023 · Conductive metal-organic framework flowers facilitate the anchoring and conversion kinetics of polysulfides for lithium‑sulfur batteries
DFT adsorption models of Li2S2 and Li2S6 on MIL-47 · Model · DFT with Monkhorst-Pack 3 x 3 x 3 grid and 400 eV cutoff; Ead = Etotal - EMIL-47 - Eadsorbate.
2023 · Conjugated Nonplanar Copper-Catecholate Conductive Metal-Organic Frameworks via Contorted Hexabenzocoronene Ligands for Electrical Conduction
c-HBC-12O-Cu primitive-unit-cell model · Model · Primitive unit cell; 3x3x13 geometry k mesh and 7x7x27 DOS k mesh.
2023 · Conjugated Nonplanar Copper-Catecholate Conductive Metal-Organic Frameworks via Contorted Hexabenzocoronene Ligands for Electrical Conduction
c-HBC-6O-Cu primitive-unit-cell model · Model · Primitive unit cell; 3x3x3 geometry k mesh and 7x7x7 DOS k mesh for c-HBC-6O-Cu.
2023 · Conjugated Nonplanar Copper-Catecholate Conductive Metal-Organic Frameworks via Contorted Hexabenzocoronene Ligands for Electrical Conduction
c-HBC-8O-Cu primitive-unit-cell model · Model · Primitive unit cell; 3x3x13 geometry k mesh and 7x7x27 DOS k mesh.
2023 · Correlation in Structural Architecture toward Fabrication of Schottky Device with a Series of Pyrazine Appended Coordination Polymers
Molecular model of 1 for DFT · Model · Molecular unit from crystallographic parameters, not full polymer.
2023 · Correlation in Structural Architecture toward Fabrication of Schottky Device with a Series of Pyrazine Appended Coordination Polymers
Molecular model of 2 for DFT · Model · Molecular unit from crystallographic parameters, not full polymer.
2023 · Correlation in Structural Architecture toward Fabrication of Schottky Device with a Series of Pyrazine Appended Coordination Polymers
Molecular model of 3 for DFT · Model · Molecular unit from crystallographic parameters, not full polymer.
2023 · Creating Dual Active Sites in Conductive Metal-Organic Frameworks for Efficient Water Splitting
RuCo-CAT(001) DFT model, Ru active site · Model · CASTEP in Materials Studio; GGA-PBE; plane-wave cutoff 400 eV; SCF tolerance 1e-5 eV; 2 x 2 x 1 k-point mesh; ultrasoft pseudopotential.
2023 · Creating Dual Active Sites in Conductive Metal-Organic Frameworks for Efficient Water Splitting
RuCo-CAT(001) DFT model, Ru active site · Model · DFT adsorption/free-energy calculations using CASTEP/GGA-PBE; OER via computational hydrogen electrode model; elementary alkaline OER steps specified in SI.
2023 · Cu/Co bimetallic conductive MOFs: Electronic modulation for enhanced nitrate reduction to ammonia
Cu1Co1HHTP slab · Model · NO3RR pathway free-energy diagram on Cu1Co1HHTP slab.
2023 · Cu/Co bimetallic conductive MOFs: Electronic modulation for enhanced nitrate reduction to ammonia
CuHHTP slab · Model · NO3RR pathway free-energy diagram on CuHHTP slab.
2023 · Cu/Co bimetallic conductive MOFs: Electronic modulation for enhanced nitrate reduction to ammonia
Cu1Co1HHTP slab · Model · Cu d-orbital and summed d-orbital PDOS for Cu1Co1HHTP slab.
2023 · Cu/Co bimetallic conductive MOFs: Electronic modulation for enhanced nitrate reduction to ammonia
CuHHTP slab · Model · Cu d-orbital PDOS for CuHHTP slab.
2023 · Cu/Co bimetallic conductive MOFs: Electronic modulation for enhanced nitrate reduction to ammonia
Cu1Co1HHTP slab · Model · Slab models with 30 Angstrom vacuum; force convergence below 1e-3 eV Angstrom-1; free energies from Delta E + ZPE - T Delta S.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HIB periodic multilayer DFT model · Model · Relaxed 2D-cMOF unit cell; interlayer displacement scanned along ab-plane from 0 to 4.2 Angstrom in 0.2 Angstrom increments where applicable; convergence 0.05 eV ionic force and 1e-5 eV electronic energy.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HIB periodic multilayer DFT model · Model · Target gases H2S, NH3, NO and NO2 adsorbed on multilayer 2D-cMOF models at PES-predicted and selected displaced stacking coordinates; gas orientations and binding sites screened.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HIB-HITP mixed-ligand periodic multilayer DFT model · Model · Relaxed 2D-cMOF unit cell; interlayer displacement scanned along ab-plane from 0 to 4.2 Angstrom in 0.2 Angstrom increments where applicable; convergence 0.05 eV ionic force and 1e-5 eV electronic energy.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HIB-HITP mixed-ligand periodic multilayer DFT model · Model · Target gases H2S, NH3, NO and NO2 adsorbed on multilayer 2D-cMOF models at PES-predicted and selected displaced stacking coordinates; gas orientations and binding sites screened.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HIB-HITP mixed-ligand periodic multilayer DFT model · Model · Pristine and gas-adsorbed models evaluated for magnetic moments and spin-polarised DOS near the Fermi level.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HIB-HITP mixed-ligand periodic multilayer DFT model · Model · Monolayer 2D-cMOF surface models with 20 Angstrom vacuum; target gases placed on top-metal/top-linker sites and compared with infinite z-stacked linker-site calculations.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HIB periodic multilayer DFT model · Model · Pristine and gas-adsorbed models evaluated for magnetic moments and spin-polarised DOS near the Fermi level.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HIB periodic multilayer DFT model · Model · Monolayer 2D-cMOF surface models with 20 Angstrom vacuum; target gases placed on top-metal/top-linker sites and compared with infinite z-stacked linker-site calculations.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HITP periodic multilayer DFT model · Model · Relaxed 2D-cMOF unit cell; interlayer displacement scanned along ab-plane from 0 to 4.2 Angstrom in 0.2 Angstrom increments where applicable; convergence 0.05 eV ionic force and 1e-5 eV electronic energy.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HITP periodic multilayer DFT model · Model · Target gases H2S, NH3, NO and NO2 adsorbed on multilayer 2D-cMOF models at PES-predicted and selected displaced stacking coordinates; gas orientations and binding sites screened.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HITP periodic multilayer DFT model · Model · Pristine and gas-adsorbed models evaluated for magnetic moments and spin-polarised DOS near the Fermi level.
2023 · Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal-Organic Framework
Co-HITP periodic multilayer DFT model · Model · Monolayer 2D-cMOF surface models with 20 Angstrom vacuum; target gases placed on top-metal/top-linker sites and compared with infinite z-stacked linker-site calculations.
2023 · Dimensional Control of Highly Anisotropic and Transparent Conductive Coordination Polymers for Solution-Processable Large-Scale 2D Sheets
DFT/MD model CuCl-TU nanosheet and polymer structure · Model · Plane-wave cutoff 400 eV; 2x2x2 k-point mesh; one electron removed from Cu atoms; U = 9 eV for hole polarons.
2023 · Dominant Role of Hole Transport Pathway in Achieving Record High Photoconductivity in Two-Dimensional Metal–Organic Frameworks
Cu-HHTP DFT model · Model · VASP 6.2.1; PBE + D3BJ for stacking offsets; HSE06 screened hybrid for band energies; non-collinear spins and spin-orbit coupling included for Cu2+.
2023 · Dominant Role of Hole Transport Pathway in Achieving Record High Photoconductivity in Two-Dimensional Metal–Organic Frameworks
Zn-HHTP DFT model · Model · Zn-HHTP stacking potential-energy surface and band structure compared with Cu-HHTP.
2023 · Double advantages of 2D coordination polymer of coumarinyl-pyridyl Schiff base decorated Zn(II): The fabrication of Schottky device and Anti-carcinogenic activity
DFT model of Zn(II)-CP asymmetric unit · Model · Gas-phase optimisation of Zn-CP using SCXRD coordinates; vibrational frequencies checked local minima; orbital contributions calculated by GaussSum.
2023 · Effects of Transition Metals on Metal-Octaaminophthalocyanine-Based 2D Metal-Organic Frameworks
Co-CoOAPc monolayer DFT model · Model · Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable
2023 · Effects of Transition Metals on Metal-Octaaminophthalocyanine-Based 2D Metal-Organic Frameworks
Co-CuOAPc monolayer DFT model · Model · Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable
2023 · Effects of Transition Metals on Metal-Octaaminophthalocyanine-Based 2D Metal-Organic Frameworks
Co-NiOAPc monolayer DFT model · Model · Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable
2023 · Effects of Transition Metals on Metal-Octaaminophthalocyanine-Based 2D Metal-Organic Frameworks
Cu-CoOAPc monolayer DFT model · Model · Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable
2023 · Effects of Transition Metals on Metal-Octaaminophthalocyanine-Based 2D Metal-Organic Frameworks
Cu-CuOAPc monolayer DFT model · Model · Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable
2023 · Effects of Transition Metals on Metal-Octaaminophthalocyanine-Based 2D Metal-Organic Frameworks
Cu-NiOAPc monolayer DFT model · Model · Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable
2023 · Effects of Transition Metals on Metal-Octaaminophthalocyanine-Based 2D Metal-Organic Frameworks
Ni-CoOAPc monolayer DFT model · Model · Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable
2023 · Effects of Transition Metals on Metal-Octaaminophthalocyanine-Based 2D Metal-Organic Frameworks
Ni-CuOAPc monolayer DFT model · Model · Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable
2023 · Effects of Transition Metals on Metal-Octaaminophthalocyanine-Based 2D Metal-Organic Frameworks
Ni-NiOAPc monolayer DFT model · Model · Ideal monolayer band structure, density of states, calculated bandgap and effective mass; magnetic ground state from root2 x root2 supercell energy comparison where applicable
2023 · Electrically conductive [Fe4S4]-based organometallic polymers
DFT NHC-ligated [Fe4S4] model cluster · Model · Relaxed NHC-ligated (+2 e) and BDT-ligated (-2 e) [Fe4S4] clusters; total-energy convergence 1e-6 eV and force convergence 5e-3 eV/A; enforced net spin moment 0; SOMO cube visualisation and Mulliken analysis.
2023 · Electrically conductive Pt-MOFs for acidic oxygen reduction: Optimized performance via altering conjugated ligands
Pt3(C12N9H3O3)2 MOF monolayer model · Model · VASP; RPBE GGA; spin polarisation; 5x5x1 k-points; 520 eV cutoff; DFT-D3.
2023 · Electrically conductive Pt-MOFs for acidic oxygen reduction: Optimized performance via altering conjugated ligands
Pt3(C12N12H6)2 MOF monolayer model · Model · VASP; RPBE GGA; spin polarisation; 5x5x1 k-points; 520 eV cutoff; DFT-D3; force convergence 0.05 eV A^-1.
2023 · Electrically conductive Pt-MOFs for acidic oxygen reduction: Optimized performance via altering conjugated ligands
Pt3(C12N6O6)2 MOF monolayer model · Model · VASP; RPBE GGA; spin polarisation; 5x5x1 k-points; 520 eV cutoff; DFT-D3.
2023 · Electrically conductive Pt-MOFs for acidic oxygen reduction: Optimized performance via altering conjugated ligands
Pt3(C12N9H3O3)2 MOF monolayer model · Model · Four-electron ORR pathway using computational hydrogen electrode; Pt-site and pyridinic N-site active-site comparison.
2023 · Electrically conductive Pt-MOFs for acidic oxygen reduction: Optimized performance via altering conjugated ligands
Pt3(C12N12H6)2 MOF monolayer model · Model · Four-electron ORR pathway using computational hydrogen electrode; Pt-site and pyridinic N-site active-site comparison.
2023 · Electrically conductive Pt-MOFs for acidic oxygen reduction: Optimized performance via altering conjugated ligands
Pt3(C12N6O6)2 MOF monolayer model · Model · Four-electron ORR pathway; computational hydrogen electrode; Pt-site and pyridinic N-site active-site comparison.
2023 · Electrically conductive Pt-MOFs for acidic oxygen reduction: Optimized performance via altering conjugated ligands
Pt3(C12N6O6)2 MOF black powder · Powder · Measured at 77.15 K; samples outgassed at 150 C for 6 h under 10^-6 Torr.
2023 · Electrically Conductive π-Intercalated Graphitic Metal-Organic Framework Containing Alternate π-Donor/Acceptor Stacks
DFT model of Cu3(HATP)2 · Model · Same computational method as iGMOF1 model.
2023 · Electrically Conductive π-Intercalated Graphitic Metal-Organic Framework Containing Alternate π-Donor/Acceptor Stacks
DFT model of iGMOF1 · Model · Norm-conserving pseudopotentials, 544 eV cutoff, 2x2x4 Monkhorst-Pack k-point mesh; primitive cell.
2023 · Electrically Conductive π-Intercalated Graphitic Metal-Organic Framework Containing Alternate π-Donor/Acceptor Stacks
iGMOF1 black powder · Powder · Cu Kalpha PXRD; Rietveld refinement in Rigaku SmartLab Studio; structural units treated as rigid bodies.
2023 · Exceptionally high charge mobility in phthalocyanine-based poly(benzimidazobenzophenanthroline)-ladder-type two-dimensional conjugated polymers
2DCP-CuPc monolayer DFT model · Model · Monolayer model with 10 A vacuum; Gamma-X-M-Gamma path.
2023 · Exceptionally high charge mobility in phthalocyanine-based poly(benzimidazobenzophenanthroline)-ladder-type two-dimensional conjugated polymers
slipped-AA-stacked 2DCP-CuPc DFT model · Model · AA-slipped stacked model; k grid 2x2x5 for geometry optimisation and 4x4x10 for band structure.
2023 · Exceptionally high charge mobility in phthalocyanine-based poly(benzimidazobenzophenanthroline)-ladder-type two-dimensional conjugated polymers
2DCP-NiPc monolayer DFT model · Model · Monolayer model with 10 A vacuum; Gamma-X-M-Gamma path.
2023 · Exceptionally high charge mobility in phthalocyanine-based poly(benzimidazobenzophenanthroline)-ladder-type two-dimensional conjugated polymers
slipped-AA-stacked 2DCP-NiPc DFT model · Model · AA-slipped stacked model; k grid 2x2x5 for geometry optimisation and 4x4x10 for band structure.
2023 · Framework Dimensional Control Boosting Charge Storage in Conjugated Coordination Polymers
DFT model of 1D-CuTABQ · Model · Gaussian 16 B3LYP/6-311G(d,p); periodic VASP PBE GGA+U (U=2.5 eV, J=0 eV), DFT-D3, cutoff 450 eV, k mesh 6 x 5 x 4
2023 · Framework Dimensional Control Boosting Charge Storage in Conjugated Coordination Polymers
DFT model of 2D-CuTABQ · Model · Gaussian 16 B3LYP/6-311G(d,p); periodic VASP PBE GGA+U (U=2.5 eV, J=0 eV), DFT-D3, cutoff 450 eV, k mesh 3 x 2 x 11
2023 · Hierarchical conductive metal-organic framework films enabling efficient interfacial mass transfer
Zn-HHTP-H CFD porous-media model · Model · Gibbs free energy change for conversion of ZIF-8 to Zn-HHTP.
2023 · Highly conductive three-dimensional metal organic frameworks from small in situ generated ligands
Co-F DFT model system · Model · Optimised MOF model; Hessian matrix checked; PDOS analysed for orbital overlap and band gap discussed
2023 · Highly conductive three-dimensional metal organic frameworks from small in situ generated ligands
Mn-F DFT model system · Model · Optimised MOF model; Hessian matrix checked; PDOS analysed for orbital overlap and band gap discussed
2023 · Highly conductive three-dimensional metal organic frameworks from small in situ generated ligands
Ni-F DFT model system · Model · Optimised MOF model; Hessian matrix checked; PDOS analysed for orbital overlap and band gap discussed
2023 · Highly conductive three-dimensional metal organic frameworks from small in situ generated ligands
Zn-F DFT model system · Model · Optimised MOF model; Hessian matrix checked; PDOS analysed for orbital overlap and band gap discussed
2023 · In Situ Oxidation of Pyridyl-Dihydrobenzoimidazoquinazoline and the Synthesis of a Highly Luminescent Cd(II) Coordination Polymer: A Promising Candidate for Mutagenic Nitroaromatic Detection and Device Fabrication
Computational model of compound 1 · Model · Geometry of 1 optimised using single-crystal coordinate parameters; orbital energies and theoretical band gap calculated.
2023 · Isonicotinic acid-based copper-MOF: An exotic redox propertied electrode material for high energy asymmetric supercapacitor
Sky blue Cu-MOF crystals · Powder · BET specific surface area and pore-size distribution of synthesised Cu-MOF; nitrogen adsorption-desorption shown in Fig. S1.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
Ni3(HIB)2H single interstitial-hydrogen models · Model · Monolayer Ni3(HIB)2H and Ni3(HIB)2H2 band structures for H+, H-, H*, and 2H* interstitial configurations.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
Ni3(HIB)2H single interstitial-hydrogen models · Model · Interstitial hydrogen in Ni3(HIB)2 for H+, H-, H* and 2H* configurations under H-rich and H-poor chemical potentials.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
Ni3(HIB)2 hydrogen-vacancy model · Model · Hydrogen vacancy in Ni3(HIB)2 for charge states q = -1, 0, +1 under H-rich and H-poor chemical potentials.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
vdW-stacked bulk Ni3(HITP)2H2 H*-reduced computational model · Model · Bulk vdW-stacked pristine and stoichiometric H*-reduced Ni3(HITP)2H2 models; in-plane Gamma-K-M-Gamma and out-of-plane Z-to-Gamma directions.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
Ni3(HITP)2H single interstitial-hydrogen models · Model · Monolayer Ni3(HITP)2H and Ni3(HITP)2H2 band structures for H+, H-, H*, and 2H* interstitial configurations.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
Ni3(HITP)2H single interstitial-hydrogen models · Model · Interstitial hydrogen in Ni3(HITP)2 for H+, H-, H*, and 2H* configurations.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
vdW-stacked bulk Ni3(HITP)2H2 H*-reduced computational model · Model · Gamma-point N-H stretching phonon modes for pristine Ni3(HITP)2 and defective Ni3(HITP)2H2.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
Ni3(HITP)2 hydrogen-vacancy model · Model · Hydrogen vacancy in Ni3(HITP)2 under H-rich and H-poor chemical potentials.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
Pristine monolayer Ni3(HIB)2 computational model · Model · Plane-wave cutoff 500 eV; 20 A vacuum in z for monolayers; force convergence <0.01 eV/A; final energy change <1e-6 eV per atom; Gamma-centred k grids 4x4x1 for Ni3(HIB)2 and 2x2x1 for Ni3(HITP)2.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
Pristine monolayer Ni3(HIB)2 computational model · Model · Monolayer Ni3(HIB)2; in-plane Gamma-K-M path; HSEsol-level band structure after periodic optimisation.
2023 · Ligand-Mediated Hydrogenic Defects in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
Pristine monolayer Ni3(HITP)2 computational model · Model · Monolayer Ni3(HITP)2; in-plane Gamma-K-M path; HSEsol-level band structure after periodic optimisation.
2023 · Linker-Based Bandgap Tuning in Conductive MOF Solid Solutions
DFT model Cu3(TATHB)2 · Model · VASP/PBE-D3 geometry optimisation, PAW, 520 eV, Gamma-centred 2x2x6; Quantum Espresso SSSP, 80 Ry, DFT+U with U = 4 on Cu, 4x4x8 charge-density k-mesh and 25x25x1 PDOS k-mesh.
2023 · Metal-Organic Framework Glass Catalysts from Melting Glass-Forming Cobalt-Based Zeolitic Imidazolate Framework for Boosting Photoelectrochemical Water Oxidation
Co-agZIF-62/NiO/BiVO4 DFT model · Model · BiVO4(001) 3x3x1 slab; NiO(111) 3x5x1 slab; 30 A vacuum; 1x1x1 gamma k-mesh; 400 eV cutoff; OER Gibbs free-energy analysis
2023 · Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks
Cu3(HHTP)2 QM/MM electrochemical interface model · Model · Cu3(HHTP)2 electrochemical interface under charged conditions and PZC; counterion insertion and co-ion removal mechanisms compared.
2023 · Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks
Cu3(HITP)2 QM/MM electrochemical interface model · Model · Cu3(HITP)2 electrochemical interface at varied surface charge densities.
2023 · Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks
Cu3(HHTP)2 QM/MM electrochemical interface model · Model · Cu3(HHTP)2 electrode at QM level with 1 M NEt4BF4 in acetonitrile; surface charge density from -4.5 to +4.5 uC cm^-2; X = 1 counterion insertion, X = 0 ion exchange, X = -1 co-ion removal.
2023 · Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks
Cu3(HITP)2 QM/MM electrochemical interface model · Model · Cu3(HITP)2 electrode model with 1 M NEt4BF4/acetonitrile; X parameter varied across counterion insertion, ion exchange and co-ion removal.
2023 · Near IR Bandgap Semiconducting 2D Conjugated Metal-Organic Framework with Rhombic Lattice and High Mobility
Cu2(OHPTP) layered bulk DFT model · Model · Layer-stacked bulk model from resolved crystal structure; VASP 5.4.1 PBE+U optimisation and HSE06/POB-TZVP calculations in Crystal17.
2023 · Near IR Bandgap Semiconducting 2D Conjugated Metal-Organic Framework with Rhombic Lattice and High Mobility
Cu2(OHPTP) monolayer DFT model · Model · Experimental cell parameters, VASP 5.4.1 optimisation with PBE+U (U=4 eV, J=1 eV), 500 eV cutoff, 1x1x3 k-grid; HSE06/POB-TZVP band calculations in Crystal17.
2023 · Novel aptasensing strategy for efficiently quantitative analyzing Staphylococcus aureus based on defective copper-based metal–organic framework
Cu-H4EBTC powder · Powder · Nitrogen sorption isotherm and calculated pore-size distribution for Cu-H4EBTC control.
2023 · Novel aptasensing strategy for efficiently quantitative analyzing Staphylococcus aureus based on defective copper-based metal–organic framework
nattier blue ML-Cu2O@Cu-MOF powder · Powder · Nitrogen sorption isotherm and calculated pore-size distribution for ML-Cu2O@Cu-MOF.
2023 · One-Dimensional π-d Conjugated Conductive Metal-Organic Framework with Dual Redox-Active Sites for High-Capacity and Durable Cathodes for Aqueous Zinc Batteries
Cu-BTA DFT polymeric chain model · Model · Frontier molecular orbitals and HOMO-LUMO gaps for Cu-BTA and Ni-BTA polymeric chains with n = 1-7 repeating units.
2023 · One-Dimensional π-d Conjugated Conductive Metal-Organic Framework with Dual Redox-Active Sites for High-Capacity and Durable Cathodes for Aqueous Zinc Batteries
Cu-BTA DFT polymeric chain model · Model · B3LYP/6-31g relaxed Cu2Znx-BTA and Ni2Znx-BTA structures; sequential binding energy used to estimate stable Zn uptake and theoretical capacity.
2023 · Oxidatively Doped Tetrathiafulvalene-Based Metal-Organic Frameworks for High Specific Energy of Supercapatteries
1 crystals · Single Crystal · 77 K N2 adsorption; BET surface area; pore-size distributions calculated from desorption branch using NLDFT equilibrium model.
2023 · Oxidatively Doped Tetrathiafulvalene-Based Metal-Organic Frameworks for High Specific Energy of Supercapatteries
1-ox · Single Crystal · 77 K N2 adsorption; BET surface area; pore-size distributions calculated from desorption branch using NLDFT equilibrium model.
2023 · Partial selenium surface modulation of metal organic framework assisted cobalt sulfide hollow spheres for high performance bifunctional oxygen electrocatalysis and rechargeable zinc-air batteries
DFT Se-doped CoS2 model · Model · Vacuum layer 15 Angstrom in z direction; plane-wave cutoff 400 eV; forces relaxed below 0.02 eV/Angstrom; Gamma-centred k meshes 4 x 4 x 1 and 8 x 8 x 1 for energy/DOS.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1@C60 · Model · MOF cluster with fullerene; dimethylformamide solution phase using CPCM; singlet-singlet vertical Franck-Condon transitions
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
2@C60 · Model · MOF cluster with fullerene; dimethylformamide solution phase using CPCM; singlet-singlet vertical Franck-Condon transitions
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
3@C60 · Model · MOF cluster with fullerene; dimethylformamide solution phase using CPCM; singlet-singlet vertical Franck-Condon transitions
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
4@C60 · Model · MOF cluster with fullerene; dimethylformamide solution phase using CPCM; singlet-singlet vertical Franck-Condon transitions
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
5@C60 · Model · MOF cluster with fullerene; dimethylformamide solution phase using CPCM; singlet-singlet vertical Franck-Condon transitions
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1 · Model · MOF cluster without fullerene in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
2 · Model · MOF cluster without fullerene in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
3 · Model · MOF cluster without fullerene in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
4 · Model · MOF cluster without fullerene in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
5 · Model · MOF cluster without fullerene in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
porphyrin unit 1 · Model · Isolated porphyrin unit in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
porphyrin unit 2 · Model · Isolated porphyrin unit in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
porphyrin unit 3 · Model · Isolated porphyrin unit in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
porphyrin unit 4 · Model · Isolated porphyrin unit in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
porphyrin unit 5 · Model · Isolated porphyrin unit in dimethylformamide solution phase; excitation wavelength and oscillator strength reported.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1 · Model · X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1@C60 · Model · X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
2 · Model · X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
2@C60 · Model · X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
3 · Model · X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
3@C60 · Model · X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
4 · Model · X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
4@C60 · Model · X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
5 · Model · X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
5@C60 · Model · X-Gamma-Y-A-L-C-B-Z Brillouin-zone path; Fermi level indicated
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1@C60 · Model · Eint = E(MOF@C60) - E(MOF) - E(C60); periodic model
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
2@C60 · Model · Eint = E(MOF@C60) - E(MOF) - E(C60); periodic model
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
3@C60 · Model · Eint = E(MOF@C60) - E(MOF) - E(C60); periodic model
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
4@C60 · Model · Eint = E(MOF@C60) - E(MOF) - E(C60); periodic model
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
5@C60 · Model · Eint = E(MOF@C60) - E(MOF) - E(C60); periodic model
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1 · Model · Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1@C60 · Model · Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
2 · Model · Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
2@C60 · Model · Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
3 · Model · Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
3@C60 · Model · Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
4 · Model · Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
4@C60 · Model · Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
5 · Model · Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
5@C60 · Model · Optimised periodic unit cell; Hellmann-Feynman force threshold <0.05 eV/angstrom; 2 x 2 x 2 k-point mesh
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
TD-DFT optical benchmark molecules · Model · Benchmarks against reported UV-vis bands for DA-ZnP in dimethylformamide, C60 in hexane, and C60@Zn(TPP) in chloroform; B3LYP-D3 geometry optimisation compared 6-31G(d,p) and def2-SVP basis sets.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1@C60 · Model · SI Fig. 6S compares transmission spectra and PDOS for full cluster 1 and 1@C60.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1@C60_wl · Model · SI Fig. 8S compares transmission spectra and PDOS for reduced clusters 1_wl and 1@C60_wl.
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1 · Model · Au(111) electrodes connected through four sulfur bridges; bias voltages 0, 0.1, 0.2 V
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1@C60 · Model · Au(111) electrodes connected through four sulfur bridges; bias voltages 0, 0.1, 0.2 V
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1@C60_wl · Model · Truncated molecular junction without linker and Zn-O clusters; bias voltages 0, 0.1, 0.2, 0.3 V
2023 · Photoconductive metal-organic frameworks based on 10,20-meso-substituted Zn-porphyrin and fullerene C60
1_wl · Model · Truncated molecular junction without linker and Zn-O clusters; bias voltages 0, 0.1, 0.2, 0.3 V
2023 · Pyridyl-Isonicotinoyl Hydrazone-Bridged Zn(II) Coordination Framework with Thiophenedicarboxylato Link: Structure, Biological Activity, and Electrical Conductivity
optimized asymmetric-unit computational model of compound 1 · Model · Gas-phase geometry of Zn-CP/asymmetric unit optimized using SCXRD coordinates in Gaussian 09 with B3LYP and LanL2DZ basis set for all elements including Zn; TDDFT transitions and frequency checks reported in SI.
2023 · Redox-Active Two-Dimensional Tetrathiafulvalene-Copper Metal-Organic Framework with Boosted Electrochemical Performances for Supercapatteries
Maroon single crystals of 1 · Single Crystal · N2 isotherm measured at 77 K with Quantachrome Autosorb-IQ; BET, BJH and HK methods described.
2023 · Self-supporting electrocatalyst constructed from in-situ transformation of Co(OH)2 to metal-organic framework to Co/CoP/NC nanosheets for high-current-density water splitting
CoP/NC DFT model · Model · CoP and CoP/NC model structures; CoP (211) slab with 3 x 3 x 1 supercell and 15 A vacuum; Gibbs free energies of HER and OER intermediates.
2023 · Semiconducting Conjugated Coordination Polymer with High Charge Mobility Enabled by “4 + 2” Phenyl Ligands
as-synthesised Cu4DHTTB crystals/powder · Powder · 4 x 8 x 4 Gamma-centred mesh for relaxation, 600 eV plane-wave cutoff, 0.02 eV/A ionic convergence; denser 6 x 8 x 6 k-point mesh for band structures and PDOS.
2023 · Semiconducting Conjugated Coordination Polymer with High Charge Mobility Enabled by “4 + 2” Phenyl Ligands
2D-Cu-DHTTB computational model · Model · VASP/PBE model structures used to compare planar 2D and non-planar 1D motifs.
2023 · Stabilizing Redox-Active Hexaazatriphenylene in a 2D Conductive Metal–Organic Framework for Improved Lithium Storage Performance
DFT model of pristine Cu-HATN · Model · Bulk Cu-HATN; plane-wave cut-off 520 eV; k-point 1 x 1 x 7; total energy converged within 1e-6 eV.
2023 · Stabilizing Redox-Active Hexaazatriphenylene in a 2D Conductive Metal–Organic Framework for Improved Lithium Storage Performance
Cu-HATN powder · Powder · N2 sorption at 77 K using Micromeritics ASAP 2460.
2023 · Stabilizing Redox-Active Hexaazatriphenylene in a 2D Conductive Metal–Organic Framework for Improved Lithium Storage Performance
DFT model of pristine Cu-HATN · Model · Spin-polarised VASP/PBE-GGA monolayer calculations; cutoff 400 eV; k-point 1 x 1 x 1; optimised to 1.0e-5 eV per atom and 0.03 eV/Angstrom.
2023 · Toward High-Performance Metal–Organic-Framework-Based Quasi-Solid-State Electrolytes: Tunable Structures and Electrochemical Properties
Li@HKUST-1 particles · Powder · Gaussian 16 cluster models; B3LYP/6-31+G(d,p) geometries, B3LYP/6-311++G(2d,p) energies with GD3BJ; MOF host frozen.
2023 · Toward High-Performance Metal–Organic-Framework-Based Quasi-Solid-State Electrolytes: Tunable Structures and Electrochemical Properties
Li@Mg-MOF-74 particles · Powder · Gaussian 16 cluster models; B3LYP/6-31+G(d,p) geometries, B3LYP/6-311++G(2d,p) energies with GD3BJ; MOF host frozen.
2023 · Toward High-Performance Metal–Organic-Framework-Based Quasi-Solid-State Electrolytes: Tunable Structures and Electrochemical Properties
Li@MOF-5 particles · Powder · Gaussian 16 cluster models; B3LYP/6-31+G(d,p) geometries, B3LYP/6-311++G(2d,p) energies with GD3BJ; MOF host frozen.
2023 · Toward High-Performance Metal–Organic-Framework-Based Quasi-Solid-State Electrolytes: Tunable Structures and Electrochemical Properties
Li@Zn-MOF-74 particles · Powder · Gaussian 16 cluster models; B3LYP/6-31+G(d,p) geometries, B3LYP/6-311++G(2d,p) energies with GD3BJ; MOF host frozen.
2023 · Two-Dimensional Conjugated Metal-Organic Frameworks with Large Pore Apertures and High Surface Areas for NO2 Selective Chemiresistive Sensing
HIOTP-Ni DFT model · Model · Gas adsorption models for NO2, NH3, CO2, acetone on Ni portion of HIOTP-Ni and NO2 on HIOTP-Cu.
2023 · Wavy Two-Dimensional Conjugated Metal-Organic Framework with Metallic Charge Transport
DFT model of bulk AA-stacked Cu3(HFcHBC)2 · Model · Experimentally resolved crystal structure geometry optimised; cutoff 520 eV; PBE exchange-correlation; DFT-D3; U correction on Cu.
2023 · Zeolites as a Class of Semiconductors for High-Performance Electrically Transduced Sensing
Na-ZSM-5 model (Si/Al = 15) · Model · Guest molecules NH3, H2S, H2, CO adsorbed on Na-ZSM-5 models
2023 · Zeolites as a Class of Semiconductors for High-Performance Electrically Transduced Sensing
Na-ZSM-5 model (Si/Al = 15) · Model · Periodic ZSM-5 models; K-point separation 0.005 A^-1; optimized structures used for band structure and PDOS
2022 · 2D Cd(II)-MOF of Pyridyl-Imidazoquinazoline: Structure, Luminescence, and Selective Detection of TNP and Fabrication of Semiconducting Devices
CP 1 acetonitrile dispersion for fluorescence sensing · Unknown · X-ray coordinates of CP 1 used in computation; optimized CP 1 and TNP geometries used for MO energy comparison.
2022 · 2D Metal–Organic Framework Cu3(HHTT)2 Films for Broadband Photodetectors from Ultraviolet to Mid-Infrared
Cu3(HHTT)2 computational unit cell · Model · Uniaxial strain applied along a-axis; cells fully relaxed; Young's modulus extracted from strain-energy curvature.
2022 · A Monocrystalline Coordination Polymer with Multiple Redox Centers as a High-Performance Cathode for Lithium-Ion Batteries
CuCA periodic DFT model · Model · Cutoff 400 eV; energy convergence 1e-5 eV; force convergence 0.02 eV A-1; DOS and electronic band structure.
2022 · A Monocrystalline Coordination Polymer with Multiple Redox Centers as a High-Performance Cathode for Lithium-Ion Batteries
CuCA periodic DFT model · Model · Path A along a axis and Path B along b axis for Li-inserted CuCA crystal.
2022 · A one-dimensional conductive metal-organic framework with extended π-d conjugated nanoribbon layers
ideal DDA-Cu crystal model · Model · U=4.0 eV on Cu d orbitals; 500 eV cutoff; perfect crystal model
2022 · Atomic Ruthenium-Riveted Metal-Organic Framework with Tunable d-Band Modulates Oxygen Redox for Lithium-Oxygen Batteries
Ni-HTP monolayer 1 x 1 DFT model · Model · 1 x 1 monolayer, 20 angstrom vacuum; cutoff 450 eV; energy/force convergence 1e-5 eV and 0.02 eV angstrom-1
2022 · Atomic Ruthenium-Riveted Metal-Organic Framework with Tunable d-Band Modulates Oxygen Redox for Lithium-Oxygen Batteries
NiRu-HTP monolayer 1 x 1 DFT model · Model · one-third of Ni atoms replaced with Ru; 1 x 1 monolayer, 20 angstrom vacuum; cutoff 450 eV
2022 · Atomically Precise Integration of Multiple Functional Motifs in Catalytic Metal-Organic Frameworks for Highly Efficient Nitrate Electroreduction
Periodic In8 DFT model for NO3RR/HER · Model · PBC model 37.1 x 13.4 x 17.8 A3; cutoff 450 eV; k-point mesh 1 x 2 x 1; energy convergence 1e-5 eV; force <0.04 eV A-1.
2022 · Boosting the Optoelectronic Performance by Regulating Exciton Behaviors in a Porous Semiconductive Metal-Organic Framework
RhB+@TbTATAB computational model · Model · 50 ns NPT MD at 300 K and 0.1 MPa; DFT with 1x1x1 k-point mesh, 340.0 eV cutoff; Bader charge analysis.
2022 · Bromine Vapor Induced Continuous p- to n-Type Conversion of a Semiconductive Metal-Organic Framework Cu[Cu(pdt)2]
[Cu(pdt)2] model species · Model · Isolated [CuII(pdt)2]2- and [CuIII(pdt)2]- molecular models used to interpret Raman and Cu-S bond contraction.
2022 · Bromo- and iodo-bridged building units in metal-organic frameworks for enhanced carrier transport and CO2 photoreduction by water vapor
As-synthesised TMOF-10-NH2(I) · Single Crystal · CO2 adsorption on exposed facets of TMOF-10-NH2(I), especially the major exposed (001) facet.
2022 · Bromo- and iodo-bridged building units in metal-organic frameworks for enhanced carrier transport and CO2 photoreduction by water vapor
As-synthesised TMOF-10-NH2(I) · Single Crystal · Calculated CO2-to-CO reaction pathway and competing CO hydrogenation/desorption on TMOF-10-NH2(I).
2022 · Bromo- and iodo-bridged building units in metal-organic frameworks for enhanced carrier transport and CO2 photoreduction by water vapor
As-synthesised TMOF-10-NH2(I) · Single Crystal · 500 eV plane-wave cutoff; 2x2x1 k-grid for structure calculations and 5x5x1 dense mesh for electronic structure; vacuum space >20 Angstrom; force convergence <0.02 eV/Angstrom.
2022 · Catalysing the performance of Li-sulfur batteries with two-dimensional conductive metal organic frameworks
Co3(HITP)2 periodic monolayer DFT model · Model · Pristine Co3(HITP)2 monolayer model.
2022 · Catalysing the performance of Li-sulfur batteries with two-dimensional conductive metal organic frameworks
Co3(HOTP)2 periodic monolayer DFT model · Model · Pristine Co3(HOTP)2 monolayer model.
2022 · Catalysing the performance of Li-sulfur batteries with two-dimensional conductive metal organic frameworks
Co3(THT)2 periodic monolayer DFT model · Model · Pristine Co3(THT)2 monolayer model.
2022 · Catalysing the performance of Li-sulfur batteries with two-dimensional conductive metal organic frameworks
S8 adsorbed Co3(THT)2 periodic DFT model · Model · S8 molecules allowed to completely cover both sides of the Co3(THT)2 unit-cell surface.
2022 · Catalysing the performance of Li-sulfur batteries with two-dimensional conductive metal organic frameworks
Cu3(HITP)2 periodic monolayer DFT model · Model · Pristine Cu3(HITP)2 monolayer model.
2022 · Catalysing the performance of Li-sulfur batteries with two-dimensional conductive metal organic frameworks
Co3(THT)2 periodic monolayer DFT model · Model · Plane-wave cutoff 520 eV; SCF convergence 1e-5 eV per atom; force convergence below 1e-2 eV Angstrom-1; Monkhorst-Pack meshes 5 x 5 x 1 for optimisation and 15 x 15 x 1 for electronic calculations; 25 Angstrom z-vacuum.
2022 · Catalysing the performance of Li-sulfur batteries with two-dimensional conductive metal organic frameworks
Co3(THT)2 periodic monolayer DFT model · Model · Discharge lithiation sequence S8* -> Li2S8* -> Li2S4* -> Li2S2* -> Li2S* on MOF surfaces; entropy term neglected at 0 K.
2022 · Catalysing the performance of Li-sulfur batteries with two-dimensional conductive metal organic frameworks
Co3(THT)2 periodic monolayer DFT model · Model · Li2Sx species with x = 1, 2, 4, 6, 8 and S8 adsorbed on modelled 2D MOFs; most stable adsorption conformations selected.
2022 · Catalysing the performance of Li-sulfur batteries with two-dimensional conductive metal organic frameworks
Ni3(HITP)2 periodic monolayer DFT model · Model · Pristine Ni3(HITP)2 monolayer model.
2022 · Charge-transfer interface of insulating metal-organic frameworks with metallic conduction
DFT Cu-TCNQ/Cu-BPyDC phase-I interface model · Model · U = 5 eV, J = 1 eV (Ueff = 4.0 eV); phase-I Cu-BPyDC bottom layer and Cu-TCNQ top layer; interface C236H200N48O64Cu16.
2022 · Charge-transfer interface of insulating metal-organic frameworks with metallic conduction
DFT Cu-TCNQ/Cu-BPyDC phase-II interface model · Model · Phase-II Cu-BPyDC bottom layer and Cu-TCNQ top layer; interface C480H224N128O88Cu32.
2022 · Chemical structure modulation in conductive MOFs by adjusting the oxidation state of the ligand and introducing alkali metal ions
MnHHB VASP model · Model · Plane-wave cutoff 500 eV; energy convergence threshold 1e-5 eV; 6x6x4 Monkhorst-Pack k-mesh based on a 1x1x2 supercell.
2022 · Chemical Vapor Deposition of Edge-on Oriented 2D Conductive Metal-Organic Framework Thin Films
Cu3(C6O6)2 NM/FM/AFM computational model · Model · Structural optimisation with 3x1x5 k-point mesh, 600 eV cutoff, convergence 1E-5 eV; electronic structures for NM/FM/AFM with 4x2x8 k-point mesh and convergence 1E-6 eV.
2022 · Defect Engineering to Tailor Metal Vacancies in 2D Conductive Metal-Organic Frameworks: An Example in Electrochemical Sensing
Cu-BHT double-vacancy model Defect-2 · Model · Adsorption energy Ead = E(slab+H2O2) - EH2O2 - Eslab; Gibbs free energy with zero-point and entropy corrections at 298.15 K; limiting potential from maximum free-energy change.
2022 · Defect Engineering to Tailor Metal Vacancies in 2D Conductive Metal-Organic Frameworks: An Example in Electrochemical Sensing
Cu-BHT double-vacancy model Defect-2 · Model · Residual force 0.01 eV/Angstrom, energy 10^-5 eV, gamma k-point mesh for relaxation, 2 x 2 x 1 Monkhorst-Pack for DOS/band structure, Gaussian smearing 0.05 eV, vacuum space 20 Angstrom.
2022 · Dimensionality Modulates Electrical Conductivity in Compositionally Constant One-, Two-, and Three-Dimensional Frameworks
Ni framework electronic-structure model systems · Model · B3LYP/def2-QZVP for main ESP/HOMO/LUMO figure; B3LYP/6-311G(d,p) for SI ligand comparison.
2022 · Does the Mode of Metal-Organic Framework/Electrode Adhesion Determine Rates for Redox-Hopping-Based Charge Transport within Thin-Film Metal-Organic Frameworks?
MOF-525 linker-pair computational model · Model · Pairs of linkers extracted from MOF-525 crystal structure; reorganisation energies and transfer integrals calculated
2022 · Electrical conductivity through π–π stacking in a two-dimensional porous gallium catecholate metal–organic framework
Ga9(HOTP)4 HOTP4- electronic-structure model · Model · Unrestricted GGA-PBEsol, 500 eV plane-wave cutoff; ionic convergence 0.005 eV A-1 and electronic convergence 1e-6 eV; Gamma-only optimisation; 2x2x2 single-point k-grid for EBS/DOS; HSEsol06 Gamma-point single point used to adjust band gap.
2022 · Electrically regulating nonlinear optical limiting of metal-organic framework film
Cu-HHTP [001] orientation DFT model · Model · Second hyperpolarizabilities calculated by coupled perturbed Kohn-Sham method; TDDFT excitation characteristics analysed.
2022 · Electrically regulating nonlinear optical limiting of metal-organic framework film
Cu3L2 applied-voltage model · Model · Comparison of static model, c-axis voltage and ab-plane voltage effects on gamma.
2022 · From 2D to 3D: Postsynthetic Pillar Insertion in Electrically Conductive MOF
Cu-THQ-BPY, Cu2+:BPY feed ratio 1:1 · Powder · Sample evacuated under vacuum at 30 C for 30 min, then 45 C for 8 h; Micromeritics ASAP 2020 PLUS; N2-DFT pore-width distribution.
2022 · High performance Li-, Na-, and K-ion storage in electrically conducting coordination polymers
DFT TM-PTtSA chain model set · Model · Periodic boundary conditions for infinite 1D TM-PTtSA chains; cell and atomic positions relaxed to gradients less than 0.01 eV/Ang.
2022 · High performance Li-, Na-, and K-ion storage in electrically conducting coordination polymers
DFT TM-PTtSA chain model set · Model · Total spin and atom-projected DOS for Co-, Fe-, and Mn-PTtSA chain models in Q = 0 and Q = -4 oxidation states.
2022 · Host-guest molecular interaction promoted urea electrosynthesis over a precisely designed conductive metal-organic framework
DFT model of Co-PMDA-2-mbIM · Model · PBE GGA, U - J = 3.32 eV for Co 3d, Gaussian smearing 0.05 eV, cutoff 520 eV, convergence 2 x 10-6 eV, force 0.02 eV/A, k-points 4 x 3 x 2 and 6 x 4 x 4, DFT-D3 and VASPsol; CHE model for electrochemical free energies.
2022 · Imparting Functionality and Enhanced Surface Area to a 2D Electrically Conductive MOF via Macrocyclic Linker
Ni-metalated Cu-HHTC · Powder · wB97XD/def2-svp with SMD implicit isopropanol; high-spin Ni and Co systems; vibration analysis used for free-energy data.
2022 · Insight into charge transportation in cadmium based semiconducting organic-inorganic hybrid materials and their application in the fabrication of photosensitive Schottky devices
DFT model of complex 1 crystal · Model · Atomic positions optimised while preserving experimental unit-cell parameters; TDOS/PDOS and optical properties calculated for crystal models.
2022 · Insight into charge transportation in cadmium based semiconducting organic-inorganic hybrid materials and their application in the fabrication of photosensitive Schottky devices
DFT model of complex 1 crystal · Model · Atomic positions optimised while preserving experimental unit-cell parameters; TDOS/PDOS and optical properties calculated for crystal models.
2022 · Insight into charge transportation in cadmium based semiconducting organic-inorganic hybrid materials and their application in the fabrication of photosensitive Schottky devices
DFT model of complex 2 crystal · Model · Atomic positions optimised while preserving experimental unit-cell parameters; TDOS/PDOS and optical properties calculated for crystal models.
2022 · Insight into charge transportation in cadmium based semiconducting organic-inorganic hybrid materials and their application in the fabrication of photosensitive Schottky devices
DFT model of complex 2 crystal · Model · Atomic positions optimised while preserving experimental unit-cell parameters; TDOS/PDOS and optical properties calculated for crystal models.
2022 · Insight into charge transportation in cadmium based semiconducting organic-inorganic hybrid materials and their application in the fabrication of photosensitive Schottky devices
DFT model of ligand H2L · Model · Standard band theory used to calculate ligand band gap and DOS; convergent and divergent ligand modes compared.
2022 · Iron-Based 2D Conductive Metal-Organic Framework Nanostructure with Enhanced Pseudocapacitance
Fe-HHTP powder · Powder · Micromeritics ASAP 2020 PLUS; activation by evacuation to 50 umHg, heating to 80 deg C at 10 deg C min-1 and holding for 2 h.
2022 · Li-TFSI endohedral Metal-Organic frameworks in stable perovskite solar cells for Anti-Deliquescent and restricting ion migration
Li-TFSI@NH2-MIL-101 powder · Powder · comparison of pristine and Li-TFSI loaded NH2-MIL-101
2022 · Microscopic Insights into Cation-Coupled Electron Hopping Transport in a Metal-Organic Framework
Li+, K+, and TBA+ two-linker DFT cluster models · Model · Zr6 cluster with two NDI linkers; Li+, K+ or TBA+ counterion; PBF DMF solvation for spin density; BHandHLYP and omegaB97X checks.
2022 · Millimeter-scale semiconductive metal-organic framework single crystal for X-ray imaging
SCU-15 DFT model sample · Model · PBE functional; DSPP for U in Dmol3; CASTEP PBE+U with U = 2.00 eV for U 5f shells, 350.0 eV cutoff, 1e-6 eV/atom SCF tolerance, 0.1 eV smearing, 5 x 3 x 5 Monkhorst-Pack grid.
2022 · Modeling energy transfer and absorption spectra in layered metal-organic frameworks based on a Frenkel-Holstein Hamiltonian
Ni3(HITP)2 SBU monomer model · Model · Optimisation and excited-state calculations used M06-L/cc-pVTZ; T calculations used M06-L/cc-pVTZ; J calculations used CIS/cc-pVTZ; all computations used Gaussian 16.
2022 · Modeling energy transfer and absorption spectra in layered metal-organic frameworks based on a Frenkel-Holstein Hamiltonian
Hypothetical amine-substituted SBU model · Model · Table S1(b) reports optimisation energies, Ni-N distances, and lambda values for neutral, cationic, and anionic states of a hypothetical amine-substituted SBU.
2022 · Modeling energy transfer and absorption spectra in layered metal-organic frameworks based on a Frenkel-Holstein Hamiltonian
Ni3(HITP)2 SBU monomer model · Model · Table S1(a) reports optimisation energies, equilibrium Ni-N distances, and lambda values for the neutral, cationic, and anionic Ni3(HITP)2 SBU.
2022 · Mutually Noninterfering Flexible Pressure-Temperature Dual-Modal Sensors Based on Conductive Metal-Organic Framework for Electronic Skin
Ni3(HiTP)2 band-structure model under 0 and 300 kPa · Model · band structures of Ni3(HiTP)2 under 0 and 300 kPa; cutoff 500 eV; k-grid 2 x 2 x 1; tolerance 2 x 10^-5 eV
2022 · Nanostructured Conductive Metal Organic Frameworks for Sustainable Low Charge Overpotentials in Li–Air Batteries
bilayer Cu-THQ DFT model · Model · Optimized configurations for (Li2O2)2 to (Li2O2)6 on bilayer Cu-THQ; all atoms of bilayer and adsorbates allowed to move
2022 · Nanostructured Conductive Metal Organic Frameworks for Sustainable Low Charge Overpotentials in Li–Air Batteries
single-layer Cu-THQ DFT surface · Model · Spin-restricted DFT; plane-wave cutoff 500 eV; single Gamma point; convergence 1e-5 eV electronic and 0.02 eV/A ionic; free energies calculated with ASE statistical mechanics
2022 · One-Step Solvothermal Synthesis of Raspberry-like NiCo-MOF for High-Performance Flexible Supercapacitors for a Wide Operation Temperature Range
NiCo-MOF-3 DFT model · Model · DFT comparison of Ni-MOF and NiCo-MOF-3 electronic states and OH- adsorption.
2022 · Operando Elucidation of Electrocatalytic and Redox Mechanisms on a 2D Metal Organic Framework Catalyst for Efficient Electrosynthesis of Hydrogen Peroxide in Neutral Media
DFT reduced cis/trans Ni-HAB monolayers · Model · Quantum Espresso/ASE, PBE, D3 dispersion, USPP, 500 eV cutoff, CHE for H+ and e-; *OOH adsorption on Ni-HAB and reduced models.
2022 · Porous lanthanide metal–organic frameworks with metallic conductivity
La1.5HOTP DFT model · Model · High-temperature crystal structure model; optimized then single-point k-grid 2x2x4 for EBS/DOS
2022 · Porous lanthanide metal–organic frameworks with metallic conductivity
Nd1.5HOTP DFT model · Model · High-temperature crystal structure model; FM order; EBS/DOS calculations
2022 · Precise tuning of interlayer electronic coupling in layered conductive metal-organic frameworks
Ni3(HATI_C1)2 computational model · Model · DFTB geometry optimisation; HSE06/FHI-aims band structures with TIER1 basis, 3x3x6 mesh; Gaussian09/B3LYP for ligand orbitals in SI.
2022 · Precise tuning of interlayer electronic coupling in layered conductive metal-organic frameworks
Ni3(HATI_C3)2 computational model · Model · DFTB geometry optimisation; HSE06/FHI-aims band structures with TIER1 basis, 3x3x6 mesh; Gaussian09/B3LYP for ligand orbitals in SI.
2022 · Precise tuning of interlayer electronic coupling in layered conductive metal-organic frameworks
Ni3(HATI_C4)2 computational model · Model · DFTB geometry optimisation; HSE06/FHI-aims band structures with TIER1 basis, 3x3x6 mesh; Gaussian09/B3LYP for ligand orbitals in SI.
2022 · Precise tuning of interlayer electronic coupling in layered conductive metal-organic frameworks
Ni3(HATI_C3)2 computational model · Model · AA-eclipsed, AA-inclined, AB and ABC stacking models compared; calculated PXRD patterns checked against experiment.
2022 · Rational synthesis of a pyridyl-imidazoquinazoline based multifunctional 3D Zn(ii)-MOF: structure, luminescence, selective and sensitive detection of Al3+ and TNP, and its semiconducting device application
DFT model of 1 · Model · Optimised geometry of 1; X-ray coordinates used; GaussSum orbital contributions
2022 · sp-Carbon Incorporated Conductive Metal-Organic Framework as Photocathode for Photoelectrochemical Hydrogen Generation
Cu3HHAE2 pore-wall computational model · Model · Plane-wave cutoff 400 eV; gamma-point mesh; energy/force convergence 1e-5 eV and 0.01 eV/A; vacuum space at least 15 A; spin polarisation included.
2022 · sp-Carbon Incorporated Conductive Metal-Organic Framework as Photocathode for Photoelectrochemical Hydrogen Generation
HHAE monomer · Powder · HOMO, LUMO and ESP calculated for optimised HHAE molecular structure.
2022 · Synthesis of Tostadas-Shaped Metal-Organic Frameworks for Remitting Capacity Fading of Li-Ion Batteries
NHM unit-cell model · Model · Plane-wave cutoff 500 eV; Monkhorst-Pack k-point grid resolution 0.2 A-1; energy convergence 1.0e-6 eV; force convergence 0.005 eV/A.
2022 · Tunable Capacitive Behavior in Metallopolymer-based Electrochromic Thin Film Supercapacitors
PBE/BS1 DFT cluster models for poly-Fe-L1/L2/L3 · Model · Fe centre LANL2DZ basis set and pseudopotentials; 6-31G(d) for other atoms; cluster model for L1-L3 metallopolymer fragments
2022 · Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks
Zn(NDIDP) computational model · Model · Average bond order between the metal ion and pyrazolate N atom in lp and np phases.
2022 · Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks
Zn(NDIDP) computational model · Model · Gamma-centred k-point grids under 0.3 A-1, 600 eV cutoff, SCF 1e-6 eV, Gaussian smearing sigma 0.01 A; spin polarisation for Co and Fe.
2022 · Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks
Zn(NDIDP) computational model · Model · Optimised model configurations for M(NDIDP) in exp/lp/int/np/sq states.
2022 · Ultra-thin Two-Dimensional Trimetallic Metal-Organic Framework for Photocatalytic Reduction of CO2
NiZrCu-BDC(Ni) model · Model · spin-polarised, cutoff 400 eV, energy convergence 1e-4 eV, force <0.05 eV A^-1, 1x1x1 gamma k-point
2022 · Ultra-thin Two-Dimensional Trimetallic Metal-Organic Framework for Photocatalytic Reduction of CO2
Ni-BDC model · Model · CO2 adsorption, CO* desorption, methanol pathway and electronic descriptors
2022 · Ultra-thin Two-Dimensional Trimetallic Metal-Organic Framework for Photocatalytic Reduction of CO2
NiZr-BDC(Ni) model · Model · CO2 adsorption, CO* desorption, methanol pathway and electronic descriptors
2022 · Ultra-thin Two-Dimensional Trimetallic Metal-Organic Framework for Photocatalytic Reduction of CO2
NiZrCu-BDC(Ni) model · Model · CO2 adsorption, CO* desorption, methanol pathway and electronic descriptors
2022 · Ultrafast transformation of metal-organic frameworks into advanced oxygen evolution electrocatalysts with good universality and scalability
Fe-CoNiOOH DFT surface model · Model · Plane-wave cutoff 500 eV; convergence 1 x 10^-6 eV and -0.02 eV/A; bottom two layers fixed; OER free energies and PDOS/d-band centres calculated.
2022 · Ultrathin Self-Assembly Two-Dimensional Metal-Organic Framework Films as Hole Transport Layers in Ideal-Bandgap Perovskite Solar Cells
Cu3(HHTT)2-passivated perovskite antisite-defect supercells · Model · Perfect and SnI/PbI antisite-defective perovskite supercells modelled with and without Cu3(HHTT)2 passivation; electronic convergence criterion 1e-6 eV.
2022 · Wet-Adhesive On-Skin Sensors Based on Metal–Organic Frameworks for Wireless Monitoring of Metabolites in Sweat
Ni3HHTP2 periodic two-layer slab model · Model · PAW/PBE, DFT+D3, spin-polarised; cutoff 400 eV; convergence 4 x 10^-5 eV; force threshold -0.1 eV A^-1 as reported; VASPKIT Gibbs free energies at 298.15 K.
2021 · A 3D Cu-Naphthalene-Phosphonate Metal–Organic Framework with Ultra-High Electrical Conductivity
TUB40 antiferromagnetic DFT model · Model · ADF 2019.301, all-electron Slater-type orbitals; unrestricted DFT; TZP basis for Cu, DZP for other atoms; good numerical quality; 24 symmetry-unique k-points.
2021 · A 3D Cu-Naphthalene-Phosphonate Metal–Organic Framework with Ultra-High Electrical Conductivity
TUB40 ferromagnetic DFT model · Model · Same computational setup as AFM calculations, but with all unpaired Cu electrons spin-up for the FM configuration.
2021 · A 3D Cu-Naphthalene-Phosphonate Metal–Organic Framework with Ultra-High Electrical Conductivity
TUB40 antiferromagnetic DFT model · Model · Average bond lengths and standard deviations reported for TZP PBE-D3-BJ optimised AFM structure and experimental crystal structure.
2021 · An Electrically Conducting Three-Dimensional Iron–Catecholate Porous Framework
Fe-HHTP-MOF black microcrystalline powder · Powder · STOE STADI-P Debye-Scherrer geometry, Mo-Kalpha1 lambda 0.709300 A; data 2theta = 1-50 deg for SI PXRD; refinement range 1.1-20.3 deg.
2021 · Conductive Stimuli-Responsive Coordination Network Linked with Bismuth for Chemiresistive Gas Sensing
Bi(HHTP)-alpha MicroED crystal · Single Crystal · SCF tolerance 5.0e-7 eV/atom; 2 x 2 x 4 Monkhorst-Pack k-point mesh
2021 · Coordination environment dependent selectivity of single-site-Cu enriched crystalline porous catalysts in CO2 reduction to CH4
Cu-O4 active-site DFT fragment · Model · Pathway *CO2 -> *COOH -> *CO -> *COH -> *CHOH -> *CH2OH -> *CH2 -> *CH3 -> *CH4; CHE model; U = 0 and onset-potential plots
2021 · Coordination environment dependent selectivity of single-site-Cu enriched crystalline porous catalysts in CO2 reduction to CH4
Cu-O4 active-site DFT fragment · Model · Comparison of *H adsorption on Cu-O4, porphyrin Cu-N4, and phthalocyanine Cu-N4 active-site models; U = 0 V unless stated
2021 · Coordination environment dependent selectivity of single-site-Cu enriched crystalline porous catalysts in CO2 reduction to CH4
Cu-O4 active-site DFT fragment · Model · ORCA, RI approximation, B3LYP, def2-SVP geometry optimization, def2-TZVP single-point/energies for Cu/C/N/O/H, def2-TZVP/J, GRID4, TIGHT SCF, D3, frequency calculations, CHE model at 298.15 K
2021 · Coordination environment dependent selectivity of single-site-Cu enriched crystalline porous catalysts in CO2 reduction to CH4
Cu-O4 active-site DFT fragment · Model · Harmonic approximation on Cu-O4 site fragment; compared with experimental Raman of fresh/tested Cu-DBC
2021 · Effects of intervalence charge transfer interaction between π-stacked mixed valent tetrathiafulvalene ligands on the electrical conductivity of 3D metal-organic frameworks
Cs-MOF 4 · Powder · Norm-conserving pseudopotentials; cutoff 544 eV; Monkhorst-Pack k-point mesh 3x3x3 for Na-MOF 1, 2x3x6 for K-MOF 2, 6x3x2 for Cs-MOF 4; primitive cell; HSE06 band structure/DOS from single point.
2021 · Effects of intervalence charge transfer interaction between π-stacked mixed valent tetrathiafulvalene ligands on the electrical conductivity of 3D metal-organic frameworks
K-MOF 2 · Powder · Norm-conserving pseudopotentials; cutoff 544 eV; Monkhorst-Pack k-point mesh 3x3x3 for Na-MOF 1, 2x3x6 for K-MOF 2, 6x3x2 for Cs-MOF 4; primitive cell; HSE06 band structure/DOS from single point.
2021 · Effects of intervalence charge transfer interaction between π-stacked mixed valent tetrathiafulvalene ligands on the electrical conductivity of 3D metal-organic frameworks
Na-MOF 1-ox · Powder · Norm-conserving pseudopotentials; cutoff 544 eV; Monkhorst-Pack k-point mesh 3x3x3 for Na-MOF 1, 2x3x6 for K-MOF 2, 6x3x2 for Cs-MOF 4; primitive cell; HSE06 band structure/DOS from single point.
2021 · Electrically Conductive Metal–Organic Framework Thin Film-Based On-Chip Micro-Biosensor: A Platform to Unravel Surface Morphology-Dependent Biosensing
Cu3C6S6 DFT slab with s-Cu/ts-Cu/S/C adsorption sites · Model · Calculated band structure and projected density of states for Cu-BHT; equilibrium triclinic unit cell optimized with 3 x 3 x 9 Monkhorst-Pack k-point grid.
2021 · Electrically Conductive Metal–Organic Framework Thin Film-Based On-Chip Micro-Biosensor: A Platform to Unravel Surface Morphology-Dependent Biosensing
Cu3C6S6 DFT slab with s-Cu/ts-Cu/S/C adsorption sites · Model · H2O2 adsorption energies calculated for ts-Cu, s-Cu, S, and C sites; reaction energies for H2O2* + e- -> OH* + OH- compared across sites.
2021 · Electron-Conductive Metal-Organic Framework, Fe(dhbq)(dhbq = 2,5-Dihydroxy-1,4-benzoquinone): Coexistence of Microporosity and Solid-State Redox Activity
Fe dimer computational model · Model · Dimer model {Fe(Hdhbq)2}2 and Fe2(dhbq)(Hdhbq)2(H2O)4 frontier orbitals; code/functional not specified in extracted text
2021 · Electronic Doping of Metal-Organic Frameworks for High-Performance Flexible Micro-Supercapacitors
Cu3(BTC)2 and acceptor-loaded Cu3(BTC)2 DFT model set · Model · Gas-phase geometry optimisation for H2O@Cu3(BTC)2 and acceptor-loaded Cu3(BTC)2 model systems; HOMO/LUMO labels read from Figures 3e,f and SI Figures S12-S15.
2021 · Emergence of Metallic Conductivity in Ordered One-Dimensional Coordination Polymer Thin Films upon Reductive Doping
Pristine Cu-DMD 3D DFT model · Model · PBE0/TZVP; SeeK-path reciprocal-space paths; Fermi smearing 0.005 a.u. for model reduced with two H2 molecules per eight Cu-DMD units
2021 · Emergence of Metallic Conductivity in Ordered One-Dimensional Coordination Polymer Thin Films upon Reductive Doping
Pristine Cu-DMD 3D DFT model · Model · All-electron Gaussian-type TZVP basis sets; AFM and ferromagnetic order compared; reciprocal space for 3D systems sampled using 4 x 2 x 1 Monkhorst-Pack mesh
2021 · Enhancing Electrical Conductivity of Semiconducting MOFs via Defect Healing
pristine Cu3(HAB)2 · Pellet · Micromeritics ASAP 2020 PLUS porosimeter.
2021 · Enhancing Electrical Conductivity of Semiconducting MOFs via Defect Healing
HAB-treated Cu3(HAB)2, 30 min · Pellet · Micromeritics ASAP 2020 PLUS porosimeter.
2021 · From n- To p-Type Material: Effect of Metal Ion on Charge Transport in Metal-Organic Materials
DFT model Pt3(HITP)2 · Model · 400 eV cutoff, 8x8x1 k-grid, 75-atom monolayer cell; phonons with VASP-DFPT/Phonopy; Raman finite-difference polarizability.
2021 · Heterometallic Actinide-Containing Photoresponsive Metal-Organic Frameworks: Dynamic and Static Tuning of Electronic Properties
DFT truncated SBU model systems · Model · Plane-wave cutoff 520 eV, spin-polarised, Gamma-only k point, 30 A cubic box for SBUs.
2021 · Immobilizing Redox-Active Tricycloquinazoline into a 2D Conductive Metal–Organic Framework for Lithium Storage
TQ-xLi computational lithiation model · Model · Optimised TQ and TQ-xLi structures; calculated ESP, total energy, binding energies and redox potential trend.
2021 · Interfacial Synthesis of Layer-Oriented 2D Conjugated Metal-Organic Framework Films toward Directional Charge Transport
Cu2[PcCu-O8] multilayer AA-inclined DFT model · Model · Plane-wave cutoff 400 eV; EDIFF 1E-6 eV; U = 4 eV and J = 1 eV for Cu d orbitals; monolayer k grids 3x3x1 optimisation and 9x9x1 band; 3D stack k grids 2x2x4 optimisation and 4x4x6 band; BoltzTraP2 interpolation onto 7-times denser grid
2021 · Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal-organic framework
Optimized Zn-Pn SURMOF-2 model · Model · AuToGraFS initial structure; UFF/UFF4MOF preoptimisation; PBE-D3 in VASP 5.4.1; 550 eV cutoff; 2x2x6 k-points for geometry
2021 · Missing-Linker 2D Conductive Metal Organic Frameworks for Rapid Gas Detection
aNi-HAB defective DFT slab · Model · Band/DOS comparison of cNi-HAB and defective aNi-HAB slabs.
2021 · Missing-Linker 2D Conductive Metal Organic Frameworks for Rapid Gas Detection
aNi-HAB defective DFT slab · Model · Possible H2O adsorption sites on cNi-HAB and aNi-HAB slab models; Eb = Ecomplex - ENi-HAB - EH2O; delta_e = QNi-HAB - QH2O.
2021 · Missing-Linker 2D Conductive Metal Organic Frameworks for Rapid Gas Detection
aNi-HAB defective DFT slab · Model · PBC slab, cell 26.8 x 26.8 x 20 Angstrom^3; k-points 1x1x1 geometry and 3x3x1 electronic; convergence 2e-5 eV; max force <0.05 eV/Angstrom.
2021 · MOF Nanosheet Reconstructed Two-Dimensional Bionic Nanochannel for Protonic Field-Effect Transistors
8H2O@CuTCPP DFT proton-transfer model · Model · 8H2O@CuTCPP model used to calculate proton injection and migration energy pathway
2021 · Oriented Growth of In-Oxo Chain Based Metal-Porphyrin Framework Thin Film for High-Sensitive Photodetector
In-TCPP MOF DFT model · Model · Hybrid functional band structures for In-TCPP MOF and In-oxo chain model.
2021 · Oriented Growth of In-Oxo Chain Based Metal-Porphyrin Framework Thin Film for High-Sensitive Photodetector
In-TCPP MOF DFT model · Model · PBE relaxation/calculation using structural unit cell; Brillouin path Gamma-S-R-Z-Gamma-Sigma0-Gamma.
2021 · Promoting ethylene production over a wide potential window on Cu crystallites induced and stabilized via current shock and charge delocalization
Cu-RNP model for post-electrolytic KB@Cu3(HITP)2 · Model · Cu-RNP and Cu(111) models; 400 eV cutoff; 2 x 3 x 1 or 2 x 2 x 1 k-point grid; force convergence <0.03 eV Angstrom-1.
2021 · Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study
Compound 1 DFT crystal model · Model · Atomic positions optimised with experimental lattice fixed; SCF tolerance 2 x 10^-6 eV per atom; conduction bands shifted by a +0.45 eV scissor operator.
2021 · Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study
Compound 1 DFT crystal model · Model · Primitive triclinic P-1 crystal; atomic positions optimised while lattice parameters fixed.
2021 · Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study
Compound 2 DFT crystal model · Model · Atomic positions optimised with experimental lattice fixed; SCF tolerance 2 x 10^-6 eV per atom; conduction bands shifted by a +1.40 eV scissor operator.
2021 · Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study
Compound 2 DFT crystal model · Model · C2/c monoclinic crystal; atomic positions optimised while lattice parameters fixed.
2021 · Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study
Compound 3 DFT crystal model · Model · Atomic positions optimised with experimental lattice fixed; SCF tolerance 2 x 10^-6 eV per atom; conduction bands shifted by a +0.60 eV scissor operator.
2021 · Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study
Compound 3 DFT crystal model · Model · Primitive triclinic P-1 crystal; atomic positions optimised while lattice parameters fixed.
2021 · Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study
Compound 3 DFT crystal model · Model · First two excited states calculated for compound 3; SI Table S2 reports ground-state, first-excited and second-excited geometrical measurements.
2021 · Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: Theoretical prediction: Via DFT study
Compound 1 DFT crystal model · Model · First two excited states calculated for compound 1; SI Table S1 reports ground-state, first-excited and second-excited geometrical measurements.
2021 · Spindle-like Ni3(HITP)2 MOFs: Synthesis and Li+ storage mechanism
Ni2(HITP)3 DFT model · Model · B3LYP density functional theory with 6-311++G** basis set implemented in Gaussian09; model compared before and after obtaining four electrons.
2021 · Structural and electronic modulation of conductive MOFs for efficient oxygen evolution reaction electrocatalysis
NiPc-Fe Slab · Model · Quantum ESPRESSO; BURAI-built slabs; PBE-GGA, PAW pseudopotentials, 15 angstrom vacuum, SCF threshold 1e-6 eV, BFGS optimisation, 50 Ry wavefunction cutoff, 500 Ry charge-density cutoff, gamma SCF and 4x4x1 NSCF k-mesh.
2021 · Structural and electronic modulation of conductive MOFs for efficient oxygen evolution reaction electrocatalysis
NiPc-Ni Slab · Model · Quantum ESPRESSO; BURAI-built slabs; PBE-GGA, PAW pseudopotentials, 15 angstrom vacuum, SCF threshold 1e-6 eV, BFGS optimisation, 50 Ry wavefunction cutoff, 500 Ry charge-density cutoff, gamma SCF and 4x4x1 NSCF k-mesh.
2021 · Structural and electronic modulation of conductive MOFs for efficient oxygen evolution reaction electrocatalysis
NiPc-NiFe0.13 Slab · Model · Quantum ESPRESSO; BURAI-built slabs; PBE-GGA, PAW pseudopotentials, 15 angstrom vacuum, SCF threshold 1e-6 eV, BFGS optimisation, 50 Ry wavefunction cutoff, 500 Ry charge-density cutoff, gamma SCF and 4x4x1 NSCF k-mesh.
2021 · Structural and electronic modulation of conductive MOFs for efficient oxygen evolution reaction electrocatalysis
NiPc-NiFe0.50 Slab · Model · Quantum ESPRESSO; BURAI-built slabs; PBE-GGA, PAW pseudopotentials, 15 angstrom vacuum, SCF threshold 1e-6 eV, BFGS optimisation, 50 Ry wavefunction cutoff, 500 Ry charge-density cutoff, gamma SCF and 4x4x1 NSCF k-mesh.
2021 · The Different Roles of Cobalt and Manganese in Metal-Organic Frameworks for Supercapacitors
Co3(HITP)2 bulk powder · Powder · N2 sorption at 77 K; samples outgassed at 150 degrees C for 6 h under 10-6 Torr before adsorption according to SI.
2021 · The Different Roles of Cobalt and Manganese in Metal-Organic Frameworks for Supercapacitors
Co-MOF exfoliated nanosheets · Nanosheet · N2 sorption at 77 K after exfoliation.
2021 · The Different Roles of Cobalt and Manganese in Metal-Organic Frameworks for Supercapacitors
Mn3(HITP)2 bulk powder · Powder · N2 sorption at 77 K; samples outgassed at 150 degrees C for 6 h under 10-6 Torr before adsorption according to SI.
2021 · The Different Roles of Cobalt and Manganese in Metal-Organic Frameworks for Supercapacitors
Mn-MOF exfoliated nanosheets · Nanosheet · N2 sorption at 77 K after exfoliation.
2021 · Truxone-Based Conductive Metal-Organic Frameworks for the Oxygen Reductive Reaction
monolayer (C27H6O9)2Cu3 DFT model · Model · Plane-wave cutoff 800 eV; Monkhorst-Pack 4 x 4 x 1 k-point grid; energy convergence 1e-5 eV; force < 0.01 eV/Angstrom.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Co3(HHTP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Co3(HHTP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Co3(HHTP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Co3(HITP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Co3(HITP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Co3(HITP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Co3(HTTP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Co3(HTTP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Co3(HTTP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(C18H9O3N3)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(C18H9O3N3)2 DFT monolayer model · Model · Graphical binding energies for S8, Li2S2, and Li2S on candidate 2D MOFs; exact table values were not available in the text layer.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(C18H9O3N3)2 DFT monolayer model · Model · Dissociation pathway Li2S -> LiS + Li+ + e- on selected 2D MOF anchoring material.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(C18H9O3N3)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(C18H9O3N3)2 DFT monolayer model · Model · Energy differences defined by Equations 6 and 7; negative values imply intact Li2Sn is more stable than decomposed configurations.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(C18H9O3N3)2 DFT monolayer model · Model · Reaction coordinate S8 -> Li2S8 -> Li2S6 -> Li2S4 -> Li2S2 -> Li2S on selected 2D MOF catalyst model.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(C18H9O3N3)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(C18H9O3N3)2 DFT monolayer model · Model · Ratio R = (Eb_vdW - Eb_withoutvdW)/Eb_vdW * 100% for Li2Sn adsorption.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HHTP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HHTP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HHTP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Graphical binding energies for S8, Li2S2, and Li2S on candidate 2D MOFs; exact table values were not available in the text layer.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Dissociation pathway Li2S -> LiS + Li+ + e- on selected 2D MOF anchoring material.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Energy differences defined by Equations 6 and 7; negative values imply intact Li2Sn is more stable than decomposed configurations.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Continuum solvent model with dielectric constant 7.8 to mimic DME/DOL electrolyte.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Reaction coordinate S8 -> Li2S8 -> Li2S6 -> Li2S4 -> Li2S2 -> Li2S on selected 2D MOF catalyst model.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Li2S adsorption on one and both sides of Cu3(HITP)2; stable Li30S15 and Li60S30 configurations in Figure S7.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Ratio R = (Eb_vdW - Eb_withoutvdW)/Eb_vdW * 100% for Li2Sn adsorption.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HTTP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HTTP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HTTP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Cu3(HITP)2 DFT monolayer model · Model · Plane-wave cutoff 520 eV; Monkhorst-Pack k-points; force convergence below 0.01 eV/Angstrom; 20 Angstrom vacuum normal to monolayer; dielectric constant 7.8 for DME/DOL (1:1).
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Ni3(HHTP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Ni3(HHTP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Ni3(HHTP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Ni3(HITP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Ni3(HITP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Ni3(HITP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Ni3(HTTP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Ni3(HTTP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Ni3(HTTP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HHTP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HHTP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HHTP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HITP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HITP)2 DFT monolayer model · Model · Graphical binding energies for S8, Li2S2, and Li2S on candidate 2D MOFs; exact table values were not available in the text layer.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HITP)2 DFT monolayer model · Model · Dissociation pathway Li2S -> LiS + Li+ + e- on selected 2D MOF anchoring material.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HITP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HITP)2 DFT monolayer model · Model · Energy differences defined by Equations 6 and 7; negative values imply intact Li2Sn is more stable than decomposed configurations.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HITP)2 DFT monolayer model · Model · Reaction coordinate S8 -> Li2S8 -> Li2S6 -> Li2S4 -> Li2S2 -> Li2S on selected 2D MOF catalyst model.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HITP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HITP)2 DFT monolayer model · Model · Ratio R = (Eb_vdW - Eb_withoutvdW)/Eb_vdW * 100% for Li2Sn adsorption.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HTTP)2 DFT monolayer model · Model · Udiss = U0diss - Ediff/(n*e); positive Udiss used as criterion for electrochemical stability.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HTTP)2 DFT monolayer model · Model · Binding energy Eb = EMOF + Es - Etotal; positive Eb denotes favourable binding. Most stable adsorption structures considered.
2021 · Two-Dimensional Conductive Metal-Organic Frameworks as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries
Zn3(HTTP)2 DFT monolayer model · Model · Optimised 2D MOF monolayer; lattice constant, magnetic moment, and electronic band gap reported in Table 1.
2021 · Two-dimensional conductive metal-organic frameworks with dual metal sites toward the electrochemical oxygen evolution reaction
DFT model of NiPc-Ni · Model · PBE GGA with PAW pseudopotentials from Pslibrary 1.0.0; 40 Ry kinetic cutoff, 400 Ry charge-density cutoff, 0.01 Ry Gaussian smearing, k grids 2x2x4 SCF and 4x4x8 NSCF, Z-A-M-G-Z-R-X path.
2021 · Two-dimensional conductive metal-organic frameworks with dual metal sites toward the electrochemical oxygen evolution reaction
DFT model of NiPc-Ni · Model · DOS calculated with DOS module; PDOS with PROJWFC; d-band centre integrated over the full d-band DOS.
2021 · Two-dimensional d-π conjugated metal-organic framework based on hexahydroxytrinaphthylene
computational Cu3(HHTN)2 structural models · Model · Fully eclipsed model optimised; 78 translated slipped-parallel structures evaluated; staggered structures modelled with P63/mmc.
2021 · Ultra-Stable Metal-Organic Framework with Concurrent High Proton Conductivity and Fluorescence Sensing for Nitrobenzene
crystal-structure model of compound 1 · Model · crystal structure of 1; nonlocal gradient-corrected exchange-correlation functional; norm-conserving pseudopotential; 450 eV cutoff; CRYSTAL17 shrinking factor 6 and 10^-6 energy convergence
2020 · A Dual-Ligand Porous Coordination Polymer Chemiresistor with Modulated Conductivity and Porosity
Cu3(HHTP)(THQ) periodic DFT model · Model · Plane-wave cut-off 500 eV; force convergence 0.01 eV/Angstrom; 1x1x3 Monkhorst-Pack mesh; ferromagnetic spin within a layer and antiferromagnetic between neighbouring layers.
2020 · Air-Stability and Carrier Type in Conductive M3(Hexaaminobenzene)2,(M = Co, Ni, Cu)
Co-HAB DFT model · Model · Hexagonal unit cell, a=b=13.2 Angstrom, c/interlayer spacing 3.2 Angstrom, 39 atoms per periodic box
2020 · Biporous Cd(II) Coordination Polymer via in Situ Disulfide Bond Formation: Self-Healing and Application to Photosensitive Optoelectronic Device
DFT/TD-DFT model of compound 1 · Model · Optimised molecular model with positive vibrational eigenvalues; HOMO-LUMO gap and MO compositions analysed.
2020 · Biporous Cd(II) Coordination Polymer via in Situ Disulfide Bond Formation: Self-Healing and Application to Photosensitive Optoelectronic Device
DFT/TD-DFT model of compound 1 · Model · TD-DFT transitions assigned from HOMO/LUMO orbitals and compared with electronic spectra.
2020 · Conductive Metal-Organic Framework Thin Film Hybrids by Electropolymerization of Monosubstituted Acetylenes
DFT/percolation model of BPA@Cu(BDC) SURMOF · Model · Different polymer conformations relaxed under periodic boundary conditions; combined MOF-polymer systems built in N x 1 x 1 MOF supercells; forces converged below 0.01 eV/Angstrom.
2020 · Conductive Metal-Organic Framework Thin Film Hybrids by Electropolymerization of Monosubstituted Acetylenes
DFT/percolation model of BPA@Cu(BDC) SURMOF · Model · Single site represented as 1-hexyne monomer; two monomers in vacuum oriented with triple bonds facing and separated by approximate MOF unit-cell spacing a about 11 Angstrom; B3LYP/def2-SVP in TURBOMOLE.
2020 · Conductive Metal-Organic Framework Thin Film Hybrids by Electropolymerization of Monosubstituted Acetylenes
DFT/percolation model of BPA@Cu(BDC) SURMOF · Model · MOF represented by a single SBU surrounded by four linkers; monomer placed near a linker; systems relaxed for MOF/monomer and components.
2020 · Conductive Metal–Organic Frameworks with Extra Metallic Sites as an Efficient Electrocatalyst for the Hydrogen Evolution Reaction
DFT Ni3(Ni3.HAHATN)2 slab · Model · Free energy computed as Delta G = Delta E + ZPE - T Delta S; thermodynamic corrections for gas molecules from standard tables.
2020 · Conductive Metal–Organic Frameworks with Extra Metallic Sites as an Efficient Electrocatalyst for the Hydrogen Evolution Reaction
DFT Ni3(Ni3.HAHATN)2 slab · Model · 30 A vacuum layer; GGA+U with UNi = 3.1 eV; 400 eV plane-wave cutoff; 2 x 2 x 1 Monkhorst-Pack grid; forces converged below 1e-3 eV A-1.
2020 · Conjugated Copper–Catecholate Framework Electrodes for Efficient Energy Storage
8OH-DBC ligand electrochemical control · Model · Calculated HOMO and LUMO of 8OH-DBC; method details not otherwise specified in extracted SI text.
2020 · Construction of a Succinate-Bridged Cd(II)-Based Two-Dimensional Coordination Polymer for Efficient Optoelectronic Device Fabrication and Explosive Sensing Application
DFT model of compound 1 and epNAC analytes · Model · HOMO and LUMO energies calculated for compound 1 and epNAC analytes to rationalise fluorescence quenching.
2020 · Controlling the Thermoelectric Properties of Organometallic Coordination Polymers via Ligand Design
Ni-btt oligomer/free-ligand DFT model · Model · B3LYP+D3 or omegaB97XD with def2-SVP/def2-TZVP; COSMO dielectric tests; TD-B3LYP+D3 optical gaps.
2020 · Controlling the Thermoelectric Properties of Organometallic Coordination Polymers via Ligand Design
Ni-diett oligomer/free-ligand DFT model · Model · B3LYP+D3 or omegaB97XD with def2-SVP/def2-TZVP; COSMO dielectric tests; TD-B3LYP+D3 optical gaps.
2020 · Controlling the Thermoelectric Properties of Organometallic Coordination Polymers via Ligand Design
periodic Ni-diett computational model · Model · Periodic VASP calculations with PAW pseudopotentials, HSE06/PBE0 hybrid functionals, 600 eV cutoff, 1 x 3 x 1 k-point mesh; one Ni-diett monomer separated by 30 Angstrom vacuum in nonchain directions.
2020 · Controlling the Thermoelectric Properties of Organometallic Coordination Polymers via Ligand Design
Ni-ett oligomer/free-ligand DFT model · Model · B3LYP+D3 or omegaB97XD with def2-SVP/def2-TZVP; COSMO dielectric tests; TD-B3LYP+D3 optical gaps.
2020 · Direct Evidence of Photoinduced Charge Transport Mechanism in 2D Conductive Metal Organic Frameworks
Cu-THQ DFT model unit cell · Model · Double-zeta planewave basis, 400 eV kinetic-energy cutoff; 1x1x3 k-point mesh for structural optimisation and 5x5x5 mesh for electronic band structure; convergence forces <0.01 eV/A.
2020 · Direct Evidence of Photoinduced Charge Transport Mechanism in 2D Conductive Metal Organic Frameworks
Zn-THQ DFT model unit cell · Model · Same method as Cu-THQ model; band structure and atom-projected DOS compared with Cu-THQ.
2020 · Efficient and tunable one-dimensional charge transport in layered lanthanide metal–organic frameworks
Pristine LaHHTP DFT model · Model · PBEsol/PAW in VASP; spin-orbit coupling included for higher-resolution 2 x 2 x 4 k-grid; Gamma-only k-grid during optimisation.
2020 · Efficient and tunable one-dimensional charge transport in layered lanthanide metal–organic frameworks
LaHHTP missing-linker DFT model · Model · Frenkel-type missing-linker model; terminal oxygens protonated for charge neutrality; terminal hydroxides relaxed.
2020 · Efficient and tunable one-dimensional charge transport in layered lanthanide metal–organic frameworks
Hypothetical LuHHTP DFT model · Model · Hypothetical LuHHTP model compared to LaHHTP using PBEsol/PW91 with and without spin-orbit coupling.
2020 · Electrically Conductive 3D Metal-Organic Framework Featuring π-Acidic Hexaazatriphenylene Hexacarbonitrile Ligands with Anion-πInteraction and Efficient Charge-Transport Capabilities
DFT model of [Ag2(HATHCN)(CF3SO3)2]n · Model · Norm-conserving pseudopotentials; PBE exchange-correlation; 544 eV cutoff; 2x2x2 Monkhorst-Pack k mesh; HSE06 single-point on PBE-optimised primitive cell.
2020 · Enhancement in electrical conductivity of a porous indium based metal-organic framework upon I2 uptake: Combined experimental and theoretical investigations
DFT I2@1 conformation-II · Model · Band structures calculated for compound 1 and conformation-II of I2@1.
2020 · Enhancement in electrical conductivity of a porous indium based metal-organic framework upon I2 uptake: Combined experimental and theoretical investigations
DFT I2@1 conformation-II · Model · Three conformations of I2 molecule inside pore of 1.
2020 · Enhancement in electrical conductivity of a porous indium based metal-organic framework upon I2 uptake: Combined experimental and theoretical investigations
DFT I3-@1 model conformations · Model · Three triiodide conformations in the pore of 1.
2020 · Enhancement in electrical conductivity of a porous indium based metal-organic framework upon I2 uptake: Combined experimental and theoretical investigations
DFT I2@1 conformation-II · Model · PBE DOS band gaps compared for pristine In-MOF 1 and conformation-II of I2@1.
2020 · Enhancement in electrical conductivity of a porous indium based metal-organic framework upon I2 uptake: Combined experimental and theoretical investigations
DFT I2@1 conformation-II · Model · Plane-wave cutoff 500 eV for optimisation; convergence 1e-4 eV energy and 0.001 eV/angstrom force; electronic properties with higher energy and force cutoffs of 1e-8 eV and 0.001 eV/angstrom.
2020 · High Thermopower in a Zn-Based 3D Semiconductive Metal-Organic Framework
Zn-HAB computational structural model set · Model · Plane-wave pseudopotential DFT; PBE GGA; 400 eV cutoff; Gamma-centred 2 x 2 x 8 k-point mesh; simulated PXRD comparisons.
2020 · Highly Conductive Two-Dimensional Metal-Organic Frameworks for Resilient Lithium Storage with Superb Rate Capability
Li-loaded Cu-BHT DFT model · Model · 2 x 2 Cu-BHT monolayer; spin-polarised; 500 eV cutoff; adsorption sites A-H and 1-3
2020 · Highly Conductive Two-Dimensional Metal-Organic Frameworks for Resilient Lithium Storage with Superb Rate Capability
Li-loaded Cu-BHT DFT model · Model · diffusion pathways A to B, B to D, C to D and E to B; Table S4 comparison
2020 · Highly Conductive Two-Dimensional Metal-Organic Frameworks for Resilient Lithium Storage with Superb Rate Capability
pristine Cu-BHT monolayer DFT model · Model · fresh Cu-BHT monolayer and 1 Li loaded in essential rings
2020 · Highly Conductive Two-Dimensional Metal-Organic Frameworks for Resilient Lithium Storage with Superb Rate Capability
Li-loaded Cu-BHT DFT model · Model · Li loading into six-membered cyclic structure; voltage window 1.5-3.0 V vs Li+/Li
2020 · Highly Dispersed MoO2Nanoparticles Confined in N-Doped Porous Carbon Nanosheets for Efficient Hydrogen Evolution in Alkaline Media
MoO2/N-C model · Model · Delta G_H* calculated from hydrogen chemisorption energy, zero-point energy, and entropy correction for MoO2, C, NC, MoO2/C, MoO2/N-C, and Pt reference models.
2020 · Highly Dispersed MoO2Nanoparticles Confined in N-Doped Porous Carbon Nanosheets for Efficient Hydrogen Evolution in Alkaline Media
MoO2 (-111) model · Model · Plane-wave cutoff 30 Ry; density cutoff 150 Ry; self-consistency 1e-5 Ry; residual forces within 1e-3 Ry/A; Gaussian smearing 0.01 Ry.
2020 · Highly Dispersed MoO2Nanoparticles Confined in N-Doped Porous Carbon Nanosheets for Efficient Hydrogen Evolution in Alkaline Media
MoO2 (-111) model · Model · Surface energies compared for MoO2 (-111) and (111) planes; k-points 5x5x1 for (-111) and 3x3x1 for (111).
2020 · Highly Selective CO2 Electroreduction to CH4 by In Situ Generated Cu2O Single-Type Sites on a Conductive MOF: Stabilizing Key Intermediates with Hydrogen Bonding
Cu2O@HHTP(111) DFT slab · Model · cutoff 500 eV; k meshes (5,5,1) for slabs and (9,9,9) for primitive cell; convergence 1e-4 eV and 0.01 eV/A; >15 A vacuum; H2O(l) and H2(g) references
2020 · Highly Selective CO2 Electroreduction to CH4 by In Situ Generated Cu2O Single-Type Sites on a Conductive MOF: Stabilizing Key Intermediates with Hydrogen Bonding
Pristine CuHHTP black powder · Powder · N2 at 77 K; CO2 at 298 K
2020 · Multiscale optimization of Li-ion diffusion in solid lithium metal batteries: Via ion conductive metal-organic frameworks
UiO-66 DFT model · Model · 500 eV plane-wave cutoff; 3 x 3 x 3 k-mesh; force convergence 0.01 eV/A; Grimme D2 dispersion; Li+ diffusion minimum-energy path.
2020 · Multiscale optimization of Li-ion diffusion in solid lithium metal batteries: Via ion conductive metal-organic frameworks
UiO-66-2CO2H DFT model · Model · Same computational settings for UiO-66-2CO2H Li+ diffusion.
2020 · Multiscale optimization of Li-ion diffusion in solid lithium metal batteries: Via ion conductive metal-organic frameworks
UiO-66-CO2H DFT model · Model · Same computational settings for UiO-66-CO2H Li+ diffusion.
2020 · Nanorods of a novel highly conductive 2D metal-organic framework based on perthiolated coronene for thermoelectric conversion
ABC-stacked bulk Ni-PTC PBE model · Model · Bulk crystal model with ABC stacking.
2020 · Nanorods of a novel highly conductive 2D metal-organic framework based on perthiolated coronene for thermoelectric conversion
Single-layer Ni-PTC PBE model · Model · 800 eV cutoff; single-layer Ni-PTC simulated with vacuum layer larger than 12 A.
2020 · Phosphonate Metal–Organic Frameworks: A Novel Family of Semiconductors
TUB75 1x3x1 periodic DFT supercell · Model · 1x3x1 periodic supercell; TZP STO basis for Cu, DZP STO basis for main group atoms; Gamma-point sampling; spin-polarised unrestricted Kohn-Sham DFT.
2020 · Phosphonate Metal–Organic Frameworks: A Novel Family of Semiconductors
Hand-picked TUB75 crystals · Single Crystal · Experimental crystal structure previously reported and revisited here; calculated structure from PBE-D3-BJ TZP/DZP geometry optimisation.
2020 · Semiconducting Supramolecular Organic Frameworks Assembled from a Near-Infrared Fluorescent Macrocyclic Probe and Fullerenes
DFT model 2*(C70)3 · Model · Gas-phase calculations on pristine 2 and model complexes 2*(C60)3 and 2*(C70)3.
2020 · Stabilization of cyclic water tetramers and dimers in the crystal host of 2D coordination networks: electrical conductivity and dielectric studies
DFT/AIM/NCI water-cluster model systems for compounds 1 and 2 · Model · compound 1 cavity-bound tetramer and isolated/free h40uudd tetramer models; water clusters optimised with framework fixed to crystallographic coordinates
2020 · Stabilization of cyclic water tetramers and dimers in the crystal host of 2D coordination networks: electrical conductivity and dielectric studies
DFT/AIM/NCI water-cluster model systems for compounds 1 and 2 · Model · compound 2 cavity-bound water ring dimer and isolated/free ring dimer models
2020 · Synthesis of a copper 1,3,5-triamino-2,4,6-benzenetriol metal-organic framework
Ideal Cu3(TABTO)2 AA' model · Model · Electronic properties analysed for magnetic ground state with maximised antiferromagnetic coupling.
2020 · Synthesis of a copper 1,3,5-triamino-2,4,6-benzenetriol metal-organic framework
Ideal Cu3(TABTO)2 AA' model · Model · Four spin configurations combining intralayer FM/FAFM and interlayer FM/AFM orderings.
2020 · Synthesis of a copper 1,3,5-triamino-2,4,6-benzenetriol metal-organic framework
Mixed-valence pristine Cu3(TABTO)2 DFT model · Model · Mixed square-planar Cu(NH2)2O2 and trigonal-planar Cu(NH2)(NH)O2 bulk model plus fragment models.
2020 · Synthesis of a copper 1,3,5-triamino-2,4,6-benzenetriol metal-organic framework
Ideal Cu3(TABTO)2 AA' model · Model · Stacking energies and potential-energy surface; 9 x 9 grid of ab-plane displacements; interlayer distance fixed at 3.17 Angstrom for surface.
2020 · Two-Dimensional Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction
Cu-HAB DFT model · Model · Same DFT setup as Ni-HAB: GBRV pseudopotentials, 500 eV wavefunction cutoff, 5000 eV charge-density cutoff, 15 A vacuum, dipole correction, (3,3,1) k-point grid.
2020 · Two-Dimensional Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction
Ni-HAB DFT model · Model · Optimised Ni-HAB with *OH at linker site, followed by single-point calculations as *OH is pulled away from the linker site; fully protonated and partially deprotonated models compared.
2020 · Two-Dimensional Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction
Ni-HAB DFT model · Model · GBRV ultrasoft pseudopotentials, SCF threshold 1E-5 eV, force criterion <0.03 eV/A, BFGS/QuasiNewton, plane-wave cutoff 500 eV, charge-density cutoff 5000 eV, 15 A vacuum, dipole correction, Monkhorst-Pack k-point grid (3,3,1).
2020 · Two-Dimensional Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction
Ni-HITP DFT comparison model · Model · Same DFT setup as M-HAB comparison models; adsorption free energies and limiting potentials computed for Ni-HITP.
2020 · Ultrafast in Situ Synthesis of Large-Area Conductive Metal-Organic Frameworks on Substrates for Flexible Chemiresistive Sensing
Cu3C6S6 slab with NH3 adsorption sites · Model · VASP; GGA-PBE; PAW; plane-wave cutoff 400 eV; Gaussian smearing 0.05 eV; DFT-D3 dispersion
2020 · Ultrafast in Situ Synthesis of Large-Area Conductive Metal-Organic Frameworks on Substrates for Flexible Chemiresistive Sensing
Cu3C6S6 slab with NH3 adsorption sites · Model · Hexagonal Cu3C6S6 unit cell; 7 x 7 x 2 k-point grid
2020 · Ultrathin two-dimensional π-d conjugated coordination polymer Co3(hexaaminobenzene)2 nanosheets for highly efficient oxygen evolution
Co-HAB@Co · Model · U = 0.4 and 0.72 for Co; plane-wave cutoff 500 eV; 4x4x1 Monkhorst-Pack k-point grid; convergence 1.0e-5 eV/atom and 0.02 eV/A; 15 A vacuum along c; OER free energies from total energies, ZPE, and entropy.
2020 · Valence-Dependent Electrical Conductivity in a 3D Tetrahydroxyquinone-Based Metal-Organic Framework
FeTHQ periodic DFT model · Model · Plane-wave cutoff 520 eV; 4x4x4 Gamma-centred Monkhorst-Pack k-point grid tested for convergence.
2019 · 2D Single-Layer π-Conjugated Nickel Bis(dithiolene) Complex: A Good-Electron-Poor-Phonon Thermoelectric Material
perfect monolayer MoS2 model · Model · 80 Ry cutoff; 12 x 12 x 1 Brillouin-zone mesh; 8 angstrom vacuum; relaxed to 1 meV atom^-1 and 5 meV angstrom^-1 convergence.
2019 · 2D Single-Layer π-Conjugated Nickel Bis(dithiolene) Complex: A Good-Electron-Poor-Phonon Thermoelectric Material
perfect monolayer (NiC4S4)n model nanosheet · Model · 80 Ry cutoff; 4 x 4 x 1 Brillouin-zone mesh; 8 angstrom vacuum; relaxed to 1 meV atom^-1 and 5 meV angstrom^-1 convergence.
2019 · 3D self-branched zinc-cobalt Oxide@N-doped carbon hollow nanowall arrays for high-performance asymmetric supercapacitors and oxygen electrocatalysis
ZnCo2O4 DFT model · Model · Ueff values from literature: 5.9 eV for Co with J = 0.5 eV; 500 eV cutoff; 5 x 5 x 5 k-points for structural optimisation and 7 x 7 x 7 for electronic structure; convergence 1e-5 eV and 0.001 eV/Angstrom.
2019 · A semiconducting layered metal-organic framework magnet
AA-serrated stacked K3Fe2[PcFe-O8] DFT model · Model · Stacked MOF models compared for AA, AA-serrated and AB stacking; bulk k-point grid changed for 3D stacking.
2019 · A semiconducting layered metal-organic framework magnet
K3Fe2[PcFe-O8] monolayer model · Model · Plane-wave cutoff 500 eV; PAW; U=4 eV, J=1 eV; 6x6x1 k-point grid; monolayer with 10 A vacuum.
2019 · A semiconducting layered metal-organic framework magnet
as-synthesised K3Fe2[PcFe-O8] dark black powder · Powder · Low-pressure N2 sorption at 77 K after supercritical CO2 drying and 80 C overnight activation.
2019 · A semiconducting layered metal-organic framework magnet
LixFe2[PcFe-O8] powder · Powder · N2 adsorption isotherm at 77 K after supercritical CO2 drying.
2019 · Aspects of semiconductivity in soft, porous metal-organic framework crystals
Fe(ta)2 pristine computational model · Model · NAO light basis; PBE for structural optimisations; HSE06 for electronic structure; BFGS optimisation; conventional and primitive FCC cells; band grids centred on extrema with 4.0 x 10^-3 a0^-1 increment; acoustic-phonon Bardeen-Shockley mobilities reported at 300 K.
2019 · Aspects of semiconductivity in soft, porous metal-organic framework crystals
Ru(ta)2 pristine computational model · Model · NAO light basis; PBE for structural optimisations; HSE06 for electronic structure; BFGS optimisation; conventional and primitive FCC cells; band grids centred on extrema with 4.0 x 10^-3 a0^-1 increment; acoustic-phonon Bardeen-Shockley mobilities reported at 300 K.
2019 · Aspects of semiconductivity in soft, porous metal-organic framework crystals
Zn(ta)2 pristine computational model · Model · NAO light basis; PBE for structural optimisations; HSE06 for electronic structure; BFGS optimisation; conventional and primitive FCC cells; band grids centred on extrema with 4.0 x 10^-3 a0^-1 increment; acoustic-phonon Bardeen-Shockley mobilities reported at 300 K.
2019 · Bottom-Up Fabrication of 1D Cu-based Conductive Metal–Organic Framework Nanowires as a High-Rate Anode towards Efficient Lithium Storage
as-obtained Cu-CAT NWs · Powder · Autosorb-IQ/MP surface area analyser; adsorption branch used for BET SSA and pore volume at P/P0 = 0.99.
2019 · Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate) 2 ] by Gas Adsorption
DFT model of pristine Cu[Ni(pdt)2] · Model · Activated Cu[Ni(pdt)2] and models containing two C2H2 or C2H4 molecules per unit cell were optimized with fixed experimental lattice parameters; frequency calculations confirmed local minima.
2019 · Co 3 O 4 @Cu-Based Conductive Metal–Organic Framework Core–Shell Nanowire Electrocatalysts Enable Efficient Low-Overall-Potential Water Splitting
Co3O4@CuCAT DFT cluster model · Model · Spin-polarised periodic DFT in Gaussian 09W with B3LYP; convergence <1e-5 eV and force <0.02 eV A-1; potentials fixed at 0 V.
2019 · Conductive 2D metal-organic framework for high-performance cathodes in aqueous rechargeable zinc batteries
Cu3(HHTP)2 monolayer DFT model · Model · 520 eV cutoff for reduction/DOS calculations; gamma-centred single k-point; convergence 1e-6 eV and 0.02 eV A^-1; 650 eV cutoff with implicit solvent for ion-substitution energy.
2019 · Conductive metal–organic framework with redox metal center as cathode for high rate performance lithium ion battery
Lithiated Cu3(HHTP)2 DFT model · Model · Plane-wave cutoff 650 eV; k-mesh 2 x 2 x 6; relaxation thresholds 1e-5 eV total energy and 0.02 eV Angstrom-1 force.
2019 · Electrocatalytic Hydrogen Evolution from a Cobaloxime-Based Metal-Organic Framework Thin Film
Activated or solvent-exchanged UU-100(Co) powder · Powder · Activated material measured at 77 K after dynamic vacuum activation; partially collapsed structure.
2019 · Enhancement of Electrical Conductivity due to Structural Distortion from Linear to Nonlinear Dicarboxylato-Bridged Zn(II) 1D-Coordination Polymers
Compound 1 B3LYP/TD-DFT model · Model · X-ray-coordinate motif optimised without symmetry constraint; vibrational-frequency checks used to confirm local minima.
2019 · Enhancement of Electrical Conductivity due to Structural Distortion from Linear to Nonlinear Dicarboxylato-Bridged Zn(II) 1D-Coordination Polymers
Compound 2 B3LYP/TD-DFT model · Model · X-ray-coordinate motif optimised without symmetry constraint; vibrational-frequency checks used to confirm local minima.
2019 · Influence of Axial Linkers on Polymerization in Paddle-Wheel Cu(II) Coordination Polymers for the Application of Optoelectronics Devices
compound 1 blue needle-shaped crystals · Single Crystal · Periodic VASP unit-cell calculations; Ueff = 3.0 eV; PAW potentials; 500 eV cutoff; 3x3x3 Monkhorst-Pack grid; Bader charge analysis.
2019 · Influence of Axial Linkers on Polymerization in Paddle-Wheel Cu(II) Coordination Polymers for the Application of Optoelectronics Devices
compound 2 blue block-shaped crystals · Single Crystal · Periodic VASP unit-cell calculations; Ueff = 3.0 eV; PAW potentials; 500 eV cutoff; 3x3x3 Monkhorst-Pack grid; Bader charge analysis.
2019 · Integration of a (–Cu–S–) n plane in a metal–organic framework affords high electrical conductivity
Periodic DFT model of compound 1 · Model · Plane-wave cutoff 520 eV; Monkhorst-Pack 6 x 9 x 2 k-point meshes; fixed experimental lattice parameters; convergence <1 meV A^-1 and <1e-6 eV.
2019 · Oriented Thin Films of Electroactive Triphenylene Catecholate-Based Two-Dimensional MetalOrganic Frameworks
Co-CAT-1 bulk microcrystalline powder · Powder · Adsorption/desorption at 77.3 K; samples activated under high vacuum at 120 degC for at least 12 h; Type I(a) isotherms.
2019 · Oriented Thin Films of Electroactive Triphenylene Catecholate-Based Two-Dimensional MetalOrganic Frameworks
Cu-CAT-1 bulk microcrystalline powder · Powder · Adsorption/desorption at 77.3 K; samples activated under high vacuum at 120 degC for at least 12 h; Type I(a) isotherms.
2019 · Oriented Thin Films of Electroactive Triphenylene Catecholate-Based Two-Dimensional MetalOrganic Frameworks
Ni-CAT-1 bulk microcrystalline powder · Powder · Adsorption/desorption at 77.3 K; samples activated under high vacuum at 120 degC for at least 12 h; Type I(a) isotherms.
2019 · Photodimerization of a 1D Ladder Polymer through Single-Crystal to Single-Crystal Transformation Has an Effect on Electrical Conductivity
Computational model of compound 1 · Model · Electronic structure calculation for compound 1; band gap estimated as ELUMO - EHOMO.
2019 · Photodimerization of a 1D Ladder Polymer through Single-Crystal to Single-Crystal Transformation Has an Effect on Electrical Conductivity
Computational model of compound 2 · Model · Electronic structure calculation for compound 2; band gap estimated as ELUMO - EHOMO.
2019 · Pressure-induced metallicity and piezoreductive transition of metal-centres in conductive 2-dimensional metal-organic frameworks
Ni3(HIB)2 monolayer computational model · Model · Optimised Ni3(HIB)2 monolayer at lattice constant scaling of 100% and 110%; core charge density correction.
2019 · Pressure-induced metallicity and piezoreductive transition of metal-centres in conductive 2-dimensional metal-organic frameworks
Ni3(HIB)2 monolayer computational model · Model · Hydrostatic pressure by 0.5% lattice-constant scaling; single-point k-grid 4 x 4 x 1 for metallic Ni3(HIB)2; Fermi-aligned band structures at representative pressures.
2019 · Pressure-induced metallicity and piezoreductive transition of metal-centres in conductive 2-dimensional metal-organic frameworks
Ni3(HIB)2 monolayer computational model · Model · Ni3(HIB)2 monolayer bond lengths tabulated across hydrostatic pressures from 42.83 to -10.59 kB, including expanded-state branch after piezoreduction.
2019 · Pressure-induced metallicity and piezoreductive transition of metal-centres in conductive 2-dimensional metal-organic frameworks
Ni3(HITP)2 monolayer computational model · Model · Hydrostatic pressure by 0.5% lattice-constant scaling; single-point k-grid 6 x 6 x 1 for Ni3(HITP)2; Fermi-aligned band structures at representative pressures.
2019 · Pressure-induced metallicity and piezoreductive transition of metal-centres in conductive 2-dimensional metal-organic frameworks
Ni3(HITP)2 monolayer computational model · Model · Ni3(HITP)2 monolayer bond lengths tabulated across hydrostatic pressures from 30.73 to -10.38 kB.
2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study
DFT Ce-PCN-700-DHBQ model · Model · Ce4+ substituted for Zr4+ in PCN-700-DHBQ to lower metal energy levels and inspect Ce/DHBQ/cluster-oxygen orbital contributions.
2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study
Finite Zr6O4(OH)4-DHBQ cluster coordination model · Model · Finite Zr6O4(OH)4 cluster with formate modulators; DHBQ linker, metal cluster, and complexes optimised separately; B.E. = Ecomplex - (Emetal cluster + Elinker).
2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study
Finite Zr6O4(OH)4-DHBQ cluster coordination model · Model · One linker vacant site left exposed on each cluster; other three sites capped with formate modulators; seven DHBQ coordination configurations compared.
2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study
DFT linker saturated Ce-PCN-700-DHBQ model · Model · DHBQ placed at z-axial and remaining x/y-axial linker vacant sites; PDOS separates z-DHBQ and x/y-DHBQ contributions; orbital-density plots analysed for LUCO, LUCO+1 and LUCO+2.
2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study
DFT PCN-700-BDC reference model · Model · Reference PCN-700-BDC model optimised and analysed for comparison to DHBQ installation.
2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study
DFT PCN-700-DHBQ model with z-axial DHBQ · Model · DHBQ fully coordinated at z-axial vacant sites; x/y vacant sites modulated with water and hydroxyl groups; DOS and PDOS used to locate frontier orbitals.
2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study
DFT PCN-700 reference model · Model · SCF convergence 1e-7 eV, ionic force convergence 0.01 eV A-1, Gaussian smearing sigma 0.05 eV, vacuum-aligned DOS.
2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study
DFT reduced x/y-DHBQ linker saturated Ce-PCN-700-DHBQ model · Model · Chemical-environment/reduction variant of the linker-saturated Ce-PCN-700-DHBQ model.
2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study
DFT Ti-PCN-700-DHBQ model · Model · Ti4+ substituted for Zr4+ in PCN-700-DHBQ to lower metal energy levels and inspect LUCO composition.
2019 · Single Crystals of Electrically Conductive Two-Dimensional Metal-Organic Frameworks: Structural and Electrical Transport Properties
NiHITP/Ni3(HITP)2 DFT model · Model · Starting from experimental crystal structure; 500 eV cutoff; 2 x 2 x 4 k-grid; explicit k-paths.
2019 · Three-Dimensional-Coordination Polymer of Zn(II)-Carboxylate: Structural Elucidation, Photoelectrical Conductivity, and Biological Activity
DFT model of compound 1 · Model · SCXRD coordinates used for ppmh and compound 1; B3LYP/B3LYP optimised geometries; positive vibrational eigenvalues checked.
2019 · Triphenylene-Bridged Trinuclear Complexes of Cu: Models for Spin Interactions in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
DFT cationic fragment [(Me3tacnCu)3HOTP]3+ · Model · B3LYP; def2-SVP on C/O/N/H; def2-TZVP on Cu; RIJCOSX and def2/J; crystal coordinates used as inputs; spin density calculated after geometry optimisation.
2019 · Triphenylene-Bridged Trinuclear Complexes of Cu: Models for Spin Interactions in Two-Dimensional Electrically Conductive Metal-Organic Frameworks
DFT cationic fragment [(Me3tacnCu)3HITP]4+ · Model · B3LYP; def2-SVP on C/O/N/H; def2-TZVP on Cu; RIJCOSX and def2/J; crystal coordinates used as inputs; spin density calculated after geometry optimisation.
2018 · A coronene-based semiconducting two-dimensional metal-organic framework with ferromagnetic behavior
AB-stacked PTC-Fe DFT model · Model · AB-stacked multilayer model with several stacking shifts evaluated; final structural model has 25% X/Y shift.
2018 · A coronene-based semiconducting two-dimensional metal-organic framework with ferromagnetic behavior
single-layer PTC-Fe DFT model · Model · Single-layer PTC-Fe electronic structure; spin-up, spin-down and mixed spin considered.
2018 · A coronene-based semiconducting two-dimensional metal-organic framework with ferromagnetic behavior
AB-stacked PTC-Fe DFT model · Model · Nearest and next-nearest neighbour approximations; EFM and EAFM energies from DFT; Ising model used for Tc.
2018 · Electron delocalization and charge mobility as a function of reduction in a metal-organic framework
Periodic Fe(pz)3 computational model · Model · Fe2(BDP)3 GGA+U with U = 1 eV for ground-state lattice; Fe(pz)3 HSE model for band structure, explicit K doping, and polaron calculations.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed CoDT nanosheet model · Model · Optimised CO adsorption on CoDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed CoDT nanosheet model · Model · Optimised NO adsorption on CoDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed CoDT nanosheet model · Model · Optimised O2 adsorption on CoDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed FeDT nanosheet model · Model · Optimised CO adsorption on FeDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed FeDT nanosheet model · Model · Optimised NO adsorption on FeDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed FeDT nanosheet model · Model · Optimised O2 adsorption on FeDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed NiDT nanosheet model · Model · Optimised CO adsorption on NiDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed NiDT nanosheet model · Model · Optimised NO adsorption on NiDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed NiDT nanosheet model · Model · Optimised O2 adsorption on NiDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed PdDT nanosheet model · Model · Optimised CO adsorption on PdDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed PdDT nanosheet model · Model · Optimised NO adsorption on PdDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed PdDT nanosheet model · Model · Optimised O2 adsorption on PdDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed PtDT nanosheet model · Model · Optimised CO adsorption on PtDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed PtDT nanosheet model · Model · Optimised NO adsorption on PtDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed PtDT nanosheet model · Model · Optimised O2 adsorption on PtDT; Table 1 reports dM-X, dX-O, metal displacement, M-X-O angle, and Eads.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed CoDT nanosheet model · Model · CO-adsorbed CoDT band structure
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing CoDT nanosheet model · Model · Free-standing 2D MDT band structure along high-symmetry directions.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed CoDT nanosheet model · Model · NO-adsorbed CoDT band structure
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed CoDT nanosheet model · Model · O2-adsorbed CoDT band structure
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed FeDT nanosheet model · Model · CO-adsorbed FeDT band structure
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing FeDT nanosheet model · Model · Free-standing 2D MDT band structure along high-symmetry directions.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed FeDT nanosheet model · Model · NO-adsorbed FeDT band structure
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed FeDT nanosheet model · Model · O2-adsorbed FeDT band structure
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed NiDT nanosheet model · Model · CO-adsorbed NiDT band structure
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing NiDT nanosheet model · Model · Free-standing 2D MDT band structure along high-symmetry directions.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed NiDT nanosheet model · Model · NO-adsorbed NiDT band structure
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing PdDT nanosheet model · Model · Free-standing 2D MDT band structure along high-symmetry directions.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed PdDT nanosheet model · Model · NO-adsorbed PdDT band structure
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing PtDT nanosheet model · Model · Free-standing 2D MDT band structure along high-symmetry directions.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed PtDT nanosheet model · Model · NO-adsorbed PtDT band structure
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing FeDT nanosheet model · Model · Plane-wave cutoff 500 eV; 7 x 7 x 1 Monkhorst-Pack mesh for optimisation/SCF/bands; 16 x 16 x 1 mesh for DOS; total-energy convergence <1e-5 eV; force <0.02 eV/Angstrom; about 15 Angstrom vacuum; spin polarisation included.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing CoDT nanosheet model · Model · Optimised 2D MDT kagome lattice constant for free-standing nanosheet.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing FeDT nanosheet model · Model · Optimised 2D MDT kagome lattice constant for free-standing nanosheet.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing NiDT nanosheet model · Model · Optimised 2D MDT kagome lattice constant for free-standing nanosheet.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing PdDT nanosheet model · Model · Optimised 2D MDT kagome lattice constant for free-standing nanosheet.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing PtDT nanosheet model · Model · Optimised 2D MDT kagome lattice constant for free-standing nanosheet.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed CoDT nanosheet model · Model · Magnetic moment per unit cell for CO-adsorbed CoDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing CoDT nanosheet model · Model · Magnetic moment per unit cell for free-standing CoDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed CoDT nanosheet model · Model · Magnetic moment per unit cell for NO-adsorbed CoDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed CoDT nanosheet model · Model · Magnetic moment per unit cell for O2-adsorbed CoDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed FeDT nanosheet model · Model · Magnetic moment per unit cell for CO-adsorbed FeDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing FeDT nanosheet model · Model · Magnetic moment per unit cell for free-standing FeDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed FeDT nanosheet model · Model · Magnetic moment per unit cell for NO-adsorbed FeDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed FeDT nanosheet model · Model · Magnetic moment per unit cell for O2-adsorbed FeDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed NiDT nanosheet model · Model · Magnetic moment per unit cell for CO-adsorbed NiDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing NiDT nanosheet model · Model · Magnetic moment per unit cell for free-standing NiDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed NiDT nanosheet model · Model · Magnetic moment per unit cell for NO-adsorbed NiDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed NiDT nanosheet model · Model · Magnetic moment per unit cell for O2-adsorbed NiDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed PdDT nanosheet model · Model · Magnetic moment per unit cell for CO-adsorbed PdDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing PdDT nanosheet model · Model · Magnetic moment per unit cell for free-standing PdDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed PdDT nanosheet model · Model · Magnetic moment per unit cell for NO-adsorbed PdDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed PdDT nanosheet model · Model · Magnetic moment per unit cell for O2-adsorbed PdDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
CO-adsorbed PtDT nanosheet model · Model · Magnetic moment per unit cell for CO-adsorbed PtDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing PtDT nanosheet model · Model · Magnetic moment per unit cell for free-standing PtDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed PtDT nanosheet model · Model · Magnetic moment per unit cell for NO-adsorbed PtDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
O2-adsorbed PtDT nanosheet model · Model · Magnetic moment per unit cell for O2-adsorbed PtDT.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed FeDT nanosheet model · Model · SI graphical comparison; no tabulated numerical data in extracted SI text.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed PdDT nanosheet model · Model · SI graphical comparison; no tabulated numerical data in extracted SI text.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
NO-adsorbed PtDT nanosheet model · Model · SI graphical comparison; no tabulated numerical data in extracted SI text.
2018 · First-principles prediction of two-dimensional metal bis(dithiolene) complexes as promising gas sensors
free-standing PdDT nanosheet model · Model · GGA exchange-correlation; DZP linear-combination atomic-orbital basis; real-space grid cutoff 3000 eV; junction periodic in x, transport along z, vacuum in y; k-point meshes 4 x 1 for SCF and 20 x 1 for transmission; convergence <5 x 10^-5 a.u.; zero bias.
2018 · High-mobility band-like charge transport in a semiconducting two-dimensional metal–organic framework
DFT inclined AA-stacked Fe3(THT)2(NH4)3 multilayer model · Model · U = 4 eV and J = 1 eV; geometry cutoff 500 eV; electronic cutoff 800 eV; spin polarisation; Gamma-centred 2x2x15 k-mesh for 3D structures.
2018 · High-mobility band-like charge transport in a semiconducting two-dimensional metal–organic framework
Large-area free-standing Fe3(THT)2(NH4)3 multilayer film · Thin Film · Structural and morphological characterisation of free-standing/transferred films at room temperature.
2018 · Highly Conducting Neutral Coordination Polymer with Infinite Two-Dimensional Silver-Sulfur Networks
Ag-BHT crystal-structure DFT model · Model · Plane-wave cutoff 550 eV; uniform 3x5x11 Monkhorst-Pack k-point mesh; band structure plotted along high-symmetry points.
2018 · Increased Electrical Conductivity in a Mesoporous Metal-Organic Framework Featuring Metallacarboranes Guests
spin-coated Mn-AIM-NiCB@NU-1000 thin film · Thin Film · Characterisation of Mn-AIM-NU-1000 and Mn-AIM-NiCB@NU-1000 after AIM installation.
2018 · Increased Electrical Conductivity in a Mesoporous Metal-Organic Framework Featuring Metallacarboranes Guests
NiCB@NU-1000 powder · Powder · Nitrogen sorption comparing NU-1000 and NiCB@NU-1000.
2018 · Metallic Metal-Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations
DFT model of CdC4 (Cd2C8 model) · Model · Hybrid-functional check of the Cd2C8 CdC4 model beyond DFT+PBE to assess whether semilocal self-interaction caused fictitious metallisation.
2018 · Metallic Metal-Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations
DFT model of CdC4 (Cd2C8 model) · Model · Kinetic energy cutoff 450 eV; Monkhorst-Pack grid 8x8x8; structures relaxed in volume and atomic positions until forces were below 0.01 eV/angstrom before self-consistent density and band-structure calculations.
2018 · Metallic Metal-Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations
DFT model of CdC4 (Cd8C32 model) · Model · Kinetic energy cutoff 450 eV; Monkhorst-Pack grid 4x4x2; structures relaxed in volume and atomic positions until forces were below 0.01 eV/angstrom before self-consistent density and band-structure calculations.
2018 · Metallic Metal-Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations
DFT model of Hg[SCN]4Co[NCS]4 · Model · Kinetic energy cutoff 450 eV; Monkhorst-Pack grid 8x4x4; structures relaxed in volume and atomic positions until forces were below 0.01 eV/angstrom before self-consistent density and band-structure calculations.
2018 · Metallic Metal-Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations
DFT model of KNd[Re4Te4(CN)12] · Model · Kinetic energy cutoff 450 eV; Monkhorst-Pack grid 4x4x2; structures relaxed in volume and atomic positions until forces were below 0.01 eV/angstrom before self-consistent density and band-structure calculations.
2018 · Metallic Metal-Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations
DFT model of Mn[Re3Te4(CN)3] · Model · Kinetic energy cutoff 450 eV; Monkhorst-Pack grid 6x6x4; structures relaxed in volume and atomic positions until forces were below 0.01 eV/angstrom before self-consistent density and band-structure calculations.
2018 · Metallic Metal-Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations
DFT model of Mn2[Re6S8(CN)6]4 · Model · Kinetic energy cutoff 450 eV; Monkhorst-Pack grid 4x4x4; structures relaxed in volume and atomic positions until forces were below 0.01 eV/angstrom before self-consistent density and band-structure calculations.
2018 · Metallic Metal-Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations
DFT model of Mn2[Re6Se8(CN)6]4 · Model · Kinetic energy cutoff 450 eV; Monkhorst-Pack grid 4x4x4; structures relaxed in volume and atomic positions until forces were below 0.01 eV/angstrom before self-consistent density and band-structure calculations.
2018 · Metallic Metal-Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations
DFT model of Mn2[Re6Te8(CN)6]4 · Model · Kinetic energy cutoff 450 eV; Monkhorst-Pack grid 4x4x4; structures relaxed in volume and atomic positions until forces were below 0.01 eV/angstrom before self-consistent density and band-structure calculations.
2018 · Metallic Metal-Organic Frameworks Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations
DFT model of Na13Fe4Sb2W18(C4O43)2 · Model · Kinetic energy cutoff 450 eV; Monkhorst-Pack grid 4x4x4; structures relaxed in volume and atomic positions until forces were below 0.01 eV/angstrom before self-consistent density and band-structure calculations.
2018 · Nanopore-induced host-guest charge transfer phenomena in a metal-organic framework
DFT models from compound 1 · Model · D-A dimers and D-A-A-D tetramer from compound 1 crystal geometry; H atoms and highly disordered atoms optimised.
2018 · Nanopore-induced host-guest charge transfer phenomena in a metal-organic framework
DFT models from compound 2 · Model · D-A dimers and D-A-A-D tetramers from compound 2 crystal geometry; H atoms and highly disordered atoms optimised.
2018 · Nanopore-induced host-guest charge transfer phenomena in a metal-organic framework
DFT models from compound 2 · Model · Free AQDC, AQDC dimer and Mn-AQDC partial models compared in the same geometry as the crystal structure.
2018 · Polyethenetetrathiolate or polytetrathiooxalate? Improved synthesis, a comparative analysis of a prominent thermoelectric polymer and implications to the charge transport mechanism
poly[Kx(Ni-ett)] DFT/MD model · Model · Gaussian 09 B3LYP/SDD(Ni)/6-31G*, IEFPCM(NMF), Polymorph/UFF packing prediction.
2018 · Polyethenetetrathiolate or polytetrathiooxalate? Improved synthesis, a comparative analysis of a prominent thermoelectric polymer and implications to the charge transport mechanism
poly[Ni-tto] DFT/MD model · Model · Gaussian 09 B3LYP/SDD(Ni)/6-31G*, IEFPCM(NMF), Polymorph/UFF packing prediction.
2018 · Polyethenetetrathiolate or polytetrathiooxalate? Improved synthesis, a comparative analysis of a prominent thermoelectric polymer and implications to the charge transport mechanism
Ni(dmid)2(2-) TD-DFT model · Model · TD-DFT spectrum for Ni(dmid)2(2-) in NMF used to assign ligand-to-ligand electron transfer band.
2018 · Polyethenetetrathiolate or polytetrathiooxalate? Improved synthesis, a comparative analysis of a prominent thermoelectric polymer and implications to the charge transport mechanism
poly[Ni-tto] DFT/MD model · Model · CAM-B3LYP TD-DFT in NMF for first fifty excited states; oscillator strengths f > 0.1 tabulated.
2018 · Probing charge transfer characteristics in a donor-acceptor metal-organic framework by Raman spectroelectrochemistry and pressure-dependence studies
periodic [(Zn(DMF))2(TTFTC)(DPNI)] DFT model · Model · Optimised MOF; 40 k-points Monkhorst-Pack mesh; band structure from high-symmetry points and 100 k-points interpolation.
2018 · Probing charge transfer characteristics in a donor-acceptor metal-organic framework by Raman spectroelectrochemistry and pressure-dependence studies
bulk powder [(Zn(DMF))2(TTFTC)(DPNI)] · Powder · Solid MOF powder on silicon crystal substrate; 785 nm excitation; comparison with DPNI and H4TTFTC controls; Table S1 assignments from DFT modelling.
2018 · Stabilization of Hexaaminobenzene in a 2D Conductive Metal-Organic Framework for High Power Sodium Storage
DFT-optimised eclipsed Co-HAB structural model · Model · Eclipsed packing structural model of Co-HAB generated and geometry-optimised; unit cell refined using synchrotron PXRD (lambda = 0.45212 A).
2018 · Synthesis of a Cd(ii) based 1D coordination polymer by: In situ ligand generation and fabrication of a photosensitive electronic device
DFT optimised coordination unit of compound 1 · Model · Optimised molecular geometry of compound 1 coordination unit; HOMO-LUMO and theoretical spectra considered.
2018 · Synthetic Routes for a 2D Semiconductive Copper Hexahydroxybenzene Metal-Organic Framework
Cu3(C6O6)2 DFT structural models · Model · Accelrys Materials Studio; PBE functional; kinetic energy cutoff 400 eV; Gamma-centred k-point mesh 2 x 2 x 8; AA eclipsed and AB slipped-parallel packing models compared against PXRD.
2018 · Two isostructural linear coordination polymers: The size of the metal ion impacts the electrical conductivity
compound 2 single-unit DFT model · Model · Optimised single-unit model derived from single-crystal coordinates; disordered 4-spy minimally modified.
2018 · Two isostructural linear coordination polymers: The size of the metal ion impacts the electrical conductivity
compound 1 single-unit DFT model · Model · Optimised single-unit model derived from single-crystal coordinates; disordered 4-spy minimally modified.
2017 · Colossal Increase in Electric Current and High Rectification Ratio in a Photoconducting, Self-Cleaning, and Luminescent Schottky Barrier NMOF Diode
NMOF-1 DFT chain and pi-stack model · Model · 400 Ry mesh cut-off; 20 A vacuum in all three directions; chain and pi-stack models
2017 · Defects as Color Centers: The Apparent Color of Metal-Organic Frameworks Containing Cu2+-Based Paddle-Wheel Units
Cu2+/Cu+ D4h defect paddle-wheel model · Model · Cu2+/Cu+ D4h defect model; line spectra broadened with 0.1 eV width.
2017 · Defects as Color Centers: The Apparent Color of Metal-Organic Frameworks Containing Cu2+-Based Paddle-Wheel Units
defect-free Cu2+/Cu2+ D4h paddle-wheel model · Model · Defect-free Cu2+ local and Cu2+/Cu2+ D4h paddle-wheel models; line spectra broadened with 0.1 eV width.
2017 · Defects as Color Centers: The Apparent Color of Metal-Organic Frameworks Containing Cu2+-Based Paddle-Wheel Units
Cu2+/Cu+ distorted missing-linker model · Model · Cu2+/Cu+ missing-linker model with manually shortened Cu-O distances and relaxed structure; line spectra broadened with 0.1 eV width.
2017 · Defects as Color Centers: The Apparent Color of Metal-Organic Frameworks Containing Cu2+-Based Paddle-Wheel Units
Cu2+/Cu+ symmetric missing-linker model · Model · Cu2+/Cu+ model with one linker removed and fixed/symmetric structure; line spectra broadened with 0.1 eV width.
2017 · Hybrid metal-organic chalcogenide nanowires with electrically conductive inorganic core through diamondoid-directed assembly
DFT model structures of 1ADCu oligomers, nanowires and sheet · Model · Experimental lattice constants and atom positions; 4 x 8 x 4 k-grid for PBE and 1 x 4 x 1 k-grid for HSE.
2017 · Hybrid metal-organic chalcogenide nanowires with electrically conductive inorganic core through diamondoid-directed assembly
DFT model structures of 1ADCu oligomers, nanowires and sheet · Model · Oligomers and nanowire/sheet models constructed from 1ADCu repeating units; convergence thresholds reported in Methods.
2017 · Hybrid metal-organic chalcogenide nanowires with electrically conductive inorganic core through diamondoid-directed assembly
DFT model structures of 4DICu oligomers and nanoribbons · Model · 4DICu trimer, hexamer, nanoribbon and 3D cross-motif crystal models.
2017 · Intercatenated Coordination Polymers (ICPs) of Carboxylato Bridged Zn(II)-Isoniazid and Their Electrical Conductivity
DFT model motif of 1 · Model · Geometry optimisation, vibrational frequency calculation, TDDFT singlet-singlet transitions in methanol using conductor-like polarizable continuum model.
2017 · Intercatenated Coordination Polymers (ICPs) of Carboxylato Bridged Zn(II)-Isoniazid and Their Electrical Conductivity
DFT model motif of 2 · Model · Geometry optimisation, vibrational frequency calculation, TDDFT singlet-singlet transitions in methanol using conductor-like polarizable continuum model.
2017 · Intercatenated Coordination Polymers (ICPs) of Carboxylato Bridged Zn(II)-Isoniazid and Their Electrical Conductivity
DFT model motif of 3 · Model · Geometry optimisation, vibrational frequency calculation, TDDFT singlet-singlet transitions in methanol using conductor-like polarizable continuum model.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Cd(1,2,3-triazolate)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Co(1,2,3-triazolate)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Cu2(DOBDC)(DMF)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Cu(1,2,3-triazolate)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Fe2(DOBDC)(DMF)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Fe2(DSBDC)(DMF)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Fe(1,2,3-triazolate)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Fe(1,2,3-triazolate)2 · Pellet · Hypothetical FeIII1/6FeII5/6(1,2,3-triazolate)2 defect model; one electron removed from native Fe2+ framework.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Mg2(DOBDC)(DMF)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Mg(1,2,3-triazolate)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Mn2(DOBDC)(DMF)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Mn2(DSBDC)(DMF)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Mn(1,2,3-triazolate)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Ni2(DOBDC)(DMF)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Zn2(DOBDC)(DMF)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Is iron unique in promoting electrical conductivity in MOFs?
pressed pellet of Zn(1,2,3-triazolate)2 · Pellet · Experimentally determined unit cells; 500 eV cutoff; ferromagnetic arrangement when spin polarisation possible; vacuum-level alignment by pore-centred Hartree potential. DMF removed for M2(DOBDC) and M2(DSBDC) models.
2017 · Lowering Band Gap of an Electroactive Metal-Organic Framework via Complementary Guest Intercalation
DFT model of TTF-doped DSNDI-based MOF-74 · Model · TTF-doped Zn-NDI-74 DFT-relaxed CIF, space group R3.
2017 · Lowering Band Gap of an Electroactive Metal-Organic Framework via Complementary Guest Intercalation
DFT model of TTF-doped DSNDI-based MOF-74 · Model · Primitive-cell periodic calculations; norm-conserving pseudopotentials; PBE exchange correlation; 544 eV cutoff; 4x4x4 Monkhorst-Pack k-point mesh; HSE06 single-point calculations on PBE-optimised structures.
2017 · Mechanistic Evidence for Ligand-Centered Electrocatalytic Oxygen Reduction with the Conductive MOF Ni3(hexaiminotriphenylene)2
Ni3(HITP)(ISQ)3 DFT fragment · Model · B3LYP/6-31+G(d) with IEF-PCM implicit solvation in Q-Chem
2017 · Mechanistic Evidence for Ligand-Centered Electrocatalytic Oxygen Reduction with the Conductive MOF Ni3(hexaiminotriphenylene)2
Ni(ISQ)2 molecular analogue · Powder · B3LYP/6-31+G(d), IEF-PCM, Q-Chem; HOMO and thermodynamic comparisons with Ni3(HITP)2 fragment
2017 · Synthesis and structural characterization of a Cu(II)-based 1D coordination polymer and its application in Schottky devices
DFT coordination motif model of compound 1 · Model · Ground states optimised at B3LYP/LanL2DZ; vertical excitations by TDDFT in methanol using CPCM.
2017 · Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selection
Ni3(HITP)2 monolayer computational model · Model · Room-temperature carrier-concentration-dependent n-type and p-type thermoelectric transport; perfect crystalline material; mean free path lambda treated as an unknown parameter.
2017 · Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selection
Ni3(HITP)2 monolayer computational model · Model · 8x8x1 Monkhorst-Pack grid for electronic structure/optimisation; 16x16x1 grid for transport; plane-wave cutoff 400 eV; monolayer z separation about 8 A.
2017 · Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selection
Ni3(HITP)2 multilayer computational model · Model · Multilayer thin-film-like model; metallic multilayer behaviour compared with semiconducting monolayer.
2017 · Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selection
Pd3(HITP)2 monolayer computational model · Model · Room-temperature carrier-concentration-dependent n-type and p-type thermoelectric transport; perfect crystalline material; mean free path lambda treated as an unknown parameter.
2017 · Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selection
Pd3(HITP)2 monolayer computational model · Model · 8x8x1 Monkhorst-Pack grid for electronic structure/optimisation; 16x16x1 grid for transport; plane-wave cutoff 400 eV; monolayer z separation about 8 A.
2017 · Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selection
Pt3(HITP)2 monolayer computational model · Model · Room-temperature carrier-concentration-dependent n-type and p-type thermoelectric transport; perfect crystalline material; mean free path lambda treated as an unknown parameter.
2017 · Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selection
Pt3(HITP)2 monolayer computational model · Model · 8x8x1 Monkhorst-Pack grid for electronic structure/optimisation; 16x16x1 grid for transport; plane-wave cutoff 400 eV; monolayer z separation about 8 A.
2016 · Coordination environments and π-conjugation in dense lithium coordination polymers
Compound 2 pale yellow blocks · Single Crystal · 2,3-dicarboxyanthraquinone molecule in cubic unit cell a = 15 Å
2016 · Hollow Cobalt-Based Bimetallic Sulfide Polyhedra for Efficient All-pH-Value Electrochemical and Photocatalytic Hydrogen Evolution
Zn-doped Co3S4 DFT model · Model · U values 5.9, 7.5, 6.4, and 4.0 eV for Co, Zn, Ni, and Cu 3d orbitals; 550 eV cutoff; Monkhorst-Pack grids; force convergence 0.02 eV A-1 and energy convergence 1e-5 eV.
2016 · Modulating the electrical conductivity of metal-organic framework films with intercalated guest π-systems
Bulk BMOF crystals/powder · Powder · bulk BMOF crystal structure assignment
2016 · Superexchange Charge Transport in Loaded Metal Organic Frameworks
F4-TCNQ/HKUST-1 computational model · Model · HKUST-1 subsets fixed during guest geometry optimisation; three binding configurations evaluated.
2016 · Superexchange Charge Transport in Loaded Metal Organic Frameworks
TCNQ/HKUST-1 computational model · Model · HKUST-1 subsets fixed during guest geometry optimisation; three binding configurations evaluated.
2015 · A two-dimensional π-d conjugated coordination polymer with extremely high electrical conductivity and ambipolar transport behaviour
Single-layer Cu3C6S6 candidate structures · Model · Particle-swarm structure search; VASP structural optimisation; PBE, LDA and LDA+U(U=4,6) band/DOS calculations for single layer.
2015 · A two-dimensional π-d conjugated coordination polymer with extremely high electrical conductivity and ambipolar transport behaviour
AA-stacked Cu3C6S6 model · Model · PES scan fixing interlayer separation at 3.38 A; about 1000 ab-plane displacements; 5 x 5 x 11 Monkhorst-Pack for AA and 5 x 5 x 5 for AB.
2015 · A two-dimensional π-d conjugated coordination polymer with extremely high electrical conductivity and ambipolar transport behaviour
60 nm Cu-BHT film · Thin Film · No gas sorption porosity measurement reported; porosity inferred qualitatively from proposed dense 2D lattice.
2015 · Cation-dependent intrinsic electrical conductivity in isostructural tetrathiafulvalene-based microporous metal-organic frameworks
periodic DFT model of Cd2(TTFTB) · Model · Born-von Karman periodic boundary conditions; 5 x 5 x 5 k-mesh; 500 eV plane-wave cutoff; PAW scalar-relativistic pseudopotentials; HSE06 with 25% short-range exact exchange.
2015 · Cation-dependent intrinsic electrical conductivity in isostructural tetrathiafulvalene-based microporous metal-organic frameworks
periodic DFT model of Zn2(TTFTB) · Model · Born-von Karman periodic boundary conditions; 5 x 5 x 5 k-mesh; 500 eV plane-wave cutoff; PAW scalar-relativistic pseudopotentials; HSE06 with 25% short-range exact exchange.
2015 · Charge Transfer-Induced Molecular Hole Doping into Thin Film of Metal-Organic Frameworks
Iodine-doped Co3(NDC)3 LbL film on glass · Thin Film · Adsorption of single iodine molecule at possible sites of realistic Co3(NDC)3 MOF and NDC model; Mulliken populations, DOS, and binding energies calculated for lowest-energy configuration.
2015 · Million-fold electrical conductivity enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O)
DFT model Fe2(DOBDC)(DMF)2 · Model · Periodic Kohn-Sham DFT; 500 eV cutoff; Gamma-point sampling.
2015 · Million-fold electrical conductivity enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O)
DFT model Fe2(DSBDC)(DMF)2 · Model · Periodic Kohn-Sham DFT; 500 eV cutoff; Gamma-point sampling; vacuum alignment by spherical Hartree potential averaging.
2015 · Million-fold electrical conductivity enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O)
DFT model Mn2(DOBDC)(DMF)2 · Model · Periodic Kohn-Sham DFT; 500 eV cutoff; Gamma-point sampling.
2015 · Million-fold electrical conductivity enhancement in Fe2(DEBDC) versus Mn2(DEBDC) (E = S, O)
DFT model Mn2(DSBDC)(DMF)2 · Model · Periodic Kohn-Sham DFT; 500 eV cutoff; Gamma-point sampling.
2015 · Photoinduced Charge-Carrier Generation in Epitaxial MOF Thin Films: High Efficiency as a Result of an Indirect Electronic Band Gap?
Pd porphyrin Zn-SURMOF 2 computational model · Model · AuToGraFS model; UFF/UFF4MOF/GULP lattice optimisation; DFTB+ 1.2 with QUASINANO 2013.1; TD-DFT PBE0/6-311++g(2d,p); CRYSTAL09 PBE/TZVP with HAYWSC ECP for Pd.
2015 · Thin film thermoelectric metal-organic framework with high seebeck coefficient and low thermal conductivity
TCNQ@Cu3(BTC)2 computational model · Model · Periodic boundary conditions, lattice constant 2.63 nm, spin polarisation, Gamma-point-only sampling; TCNQ model coordinated to Cu dimers with water on remaining uncoordinated Cu dimers.
2015 · Topochemical conversion of a dense metal-organic framework from a crystalline insulator to an amorphous semiconductor
Computational local model of compound 3 · Model · Plane-wave calculations used ultrasoft pseudopotentials, 230 eV energy cut-off, GGA/PBE, 1 1 1 k-point sampling, 18 A vacuum; isolated molecule calculations used ORCA, PBE0 and Ahlrichs TZV(2df,2pd).
2014 · Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues
Hf-UiO-66 hydroxylated perfect-crystal model · Model · Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.
2014 · Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues
Hf-UiO-67 hydroxylated perfect-crystal model · Model · Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.
2014 · Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues
Hf-UiO-68 hydroxylated perfect-crystal model · Model · Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.
2014 · Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues
Ti-UiO-66 hydroxylated perfect-crystal model · Model · Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.
2014 · Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues
Ti-UiO-67 hydroxylated perfect-crystal model · Model · Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.
2014 · Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues
Ti-UiO-68 hydroxylated perfect-crystal model · Model · Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.
2014 · Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues
Zr-UiO-66 hydroxylated perfect-crystal model · Model · Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.
2014 · Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues
Zr-UiO-66 hydroxylated perfect-crystal model · Model · Optical spectra shifted by scissor operator based on experimental Zr-UiO-66 band gap of 4.07 eV.
2014 · Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues
Zr-UiO-67 hydroxylated perfect-crystal model · Model · Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.
2014 · Computational exploration of newly synthesized zirconium metal-organic frameworks UiO-66, -67, -68 and analogues
Zr-UiO-68 hydroxylated perfect-crystal model · Model · Primitive-cell calculations; Gamma-point sampling for geometry optimisation; 500 eV plane-wave cutoff; hydroxylated perfect crystal at 0 K.
2014 · Dielectric relaxation processes, electronic structure, and band gap engineering of MFU-4-type metal-organic frameworks: Towards a rational design of semiconducting microporous materials
Co5Cl4(HBBTA)6 Co-MFU-4 cluster model · Model · M(II)5Cl4(H-bbta)6 clusters with M = Zn2+ or Co2+; Co spin states S = 1.5, 4.5, 7.5 considered.
2014 · Dielectric relaxation processes, electronic structure, and band gap engineering of MFU-4-type metal-organic frameworks: Towards a rational design of semiconducting microporous materials
Periodic Co-MFU-4 unit-cell model · Model · Unit cells containing 204 atoms; PAW plane waves, 450 eV cutoff; HSE06 range-separation; Co-MFU-4 HSE with 700 bands and one k-point.
2014 · Redox control and high conductivity of nickel bis(dithiolene) complex π-nanosheet: A potential organic two-dimensional topological insulator
ox-1 first-principles periodic model · Model · Plane-wave cutoff 500 eV; 5x5x11 Monkhorst-Pack k-point mesh; lattice constants from experiment a = b = 14.1 A, c = 7.6 A; atoms relaxed until forces <0.01 eV/A.
2014 · Solid-state structural transformation doubly triggered by reaction temperature and time in 3D metal-organic frameworks: Great enhancement of stability and gas adsorption
IFMC-68/IFMC-69 intermediate transformation mixture · Single Crystal · Model reaction from Zn4O(CO2)6 SBU to [Zn4O(CO2)6]2H2O SBU at 438.15 K and standard pressure.
2014 · Tunable electrical conductivity in metal-organic framework thin-film devices
Computational guest@Cu3(BTC)2 cluster and periodic models · Model · Geometry optimisations of TCNQ, F4-TCNQ, H4-TCNQ and guest@Cu3(BTC)2 clusters; periodic TCNQ@Cu3(BTC)2 with fixed Cu3(BTC)2 framework and optimised TCNQ molecules
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Ba-IRMOF-993 computational model · Model · Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Ba-IRMOF-993 computational model · Model · PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Ba-IRMOF-993 computational model · Model · Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Ba-IRMOF-993 computational model · Model · Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Be-IRMOF-993 computational model · Model · Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Be-IRMOF-993 computational model · Model · PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Be-IRMOF-993 computational model · Model · Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Be-IRMOF-993 computational model · Model · Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Ca-IRMOF-993 computational model · Model · Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Ca-IRMOF-993 computational model · Model · PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Ca-IRMOF-993 computational model · Model · Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Ca-IRMOF-993 computational model · Model · Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Cd-IRMOF-993 computational model · Model · Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Cd-IRMOF-993 computational model · Model · PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Cd-IRMOF-993 computational model · Model · Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Cd-IRMOF-993 computational model · Model · Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Mg-IRMOF-993 computational model · Model · Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Mg-IRMOF-993 computational model · Model · PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Mg-IRMOF-993 computational model · Model · Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Mg-IRMOF-993 computational model · Model · Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Sr-IRMOF-993 computational model · Model · Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Sr-IRMOF-993 computational model · Model · PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Sr-IRMOF-993 computational model · Model · Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Sr-IRMOF-993 computational model · Model · Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Zn-IRMOF-993 computational model · Model · Mulliken effective charge, M-O bond overlap populations, Bader charges, and optimised M-O distances reported for equilibrium volumes.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Zn-IRMOF-993 computational model · Model · PBE-GGA electronic structures; intermediate-band gaps IE1g and IE2g tabulated relative to VB/IB/CB positions.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Zn-IRMOF-993 computational model · Model · Formation enthalpy calculated from total-energy differences between M8O26C96H48 product and elemental C, O2, H2, and metal ground-state structures.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Zn-IRMOF-993 computational model · Model · Frequency-dependent dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, loss function, and absorption calculated for Zn-IRMOF-993 and compared with related Zn-MOFs.
2012 · Formation of an intermediate band in isoreticular metal-organic framework-993 (IRMOF-993) and metal-substituted analogues M-IRMOF-993
Zn-IRMOF-993 computational model · Model · Primitive cell with all crystal symmetries; 500 eV plane-wave cut-off; 0.01 meV atom-1 SCF convergence; Gaussian broadening 0.2 eV; Universal EOS value recorded for B0 and B0'.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Ba-IRMOF-14 computational model · Model · Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Ba-IRMOF-14 computational model · Model · Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Ba-IRMOF-14 computational model · Model · Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Be-IRMOF-14 computational model · Model · Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Be-IRMOF-14 computational model · Model · Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Be-IRMOF-14 computational model · Model · Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Ca-IRMOF-14 computational model · Model · Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Ca-IRMOF-14 computational model · Model · Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Ca-IRMOF-14 computational model · Model · Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Cd-IRMOF-14 computational model · Model · Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Cd-IRMOF-14 computational model · Model · Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Cd-IRMOF-14 computational model · Model · Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Mg-IRMOF-14 computational model · Model · Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Mg-IRMOF-14 computational model · Model · Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Mg-IRMOF-14 computational model · Model · Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Sr-IRMOF-14 computational model · Model · Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Sr-IRMOF-14 computational model · Model · Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
Sr-IRMOF-14 computational model · Model · Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
IRMOF-14 computational model · Model · Electronic density of states and band structures calculated at optimised equilibrium volumes; Fermi level set to zero in band plots.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
IRMOF-14 computational model · Model · Calculated dielectric function, reflectivity, refractive index/extinction coefficient, optical conductivity, energy-loss function, and absorption coefficient.
2012 · Properties of IRMOF-14 and its analogues M-IRMOF-14 (M = Cd, alkaline earth metals): Electronic structure, structural stability, chemical bonding, and optical properties
IRMOF-14 computational model · Model · Full relaxation of atomic positions and cell parameters; 500 eV plane-wave cutoff; gamma-point geometry optimisation; DOS/band calculations used more k-points.
No mapped measurement matches these filters.
These are the exact source-preserving method strings consolidated by this technique group.
| Raw method label | Mapped measurements |
|---|---|
| spin-polarised DFT magnetic moment | 20 |
| DFT in VASP; PBEsol structural relaxation and single-point HSE06 electronic properties | 15 |
| DFT band structure and PDOS | 15 |
| DFT adsorption geometry and adsorption energy | 15 |
| DFT-derived dissolution potential calculation versus standard hydrogen electrode | 13 |
| DFT+D2 binding-energy calculation for Li2S4, Li2S6, and Li2S8 adsorption | 13 |
| DFT geometry optimisation and electronic-structure calculation | 13 |
| DFT band structure; PBE+D3/DZP/PseudoDojo | 10 |
| DFT geometry optimisation; PBES/DZP/PseudoDojo | 10 |
| TD-DFT electronic absorption; TPSSh/6-31G; Gaussian 09 | 10 |
| VASP PBE-GGA PAW geometry optimisation; Birch-Murnaghan equation of state; DFT electronic gap with scissor correction | 9 |
| VASP PAW/PBE DFT+U (Dudarev U=4 eV, J=1 eV), plane-wave cutoff 520 eV, spin-polarised, Gamma-centred 2x2x1 k-mesh; VASPKIT post-processing | 9 |
| VASP DFT with GGA-PBE functional and PAW pseudopotentials | 9 |
| CASTEP TDOS/PDOS and band-structure calculations with ultrasoft pseudopotentials | 7 |
| CASTEP linear optical-property calculation from dielectric function | 7 |
| VASP total-energy DFT using PBE-GGA and PAW pseudopotentials; E-V fitting to Universal, Murnaghan, and Birch-Murnaghan EOS | 7 |
| CASTEP Mulliken population/BOP and Bader charge analysis; optimised bond distances from SI | 7 |
| DFT electronic-structure calculation; TDOS/PDOS and bandgap analysis | 7 |
| VASP total-energy calculation of formation enthalpy from elements | 7 |
| VASP periodic DFT, GGA-PBE/PAW; equation-of-state fitting for equilibrium lattice constant and bulk modulus | 7 |
| DFT band structure | 7 |
| DFT band structure and density of states using Materials Studio/CASTEP with mGGA-RSCAN | 6 |
| DFT electronic band-structure calculation. | 5 |
| spin-polarized DFT in VASP; PAW/PBE with DFT-D3(BJ) | 5 |
| DFT interaction energy with counterpoise BSSE correction | 5 |
| TD-DFT electronic absorption; TPSSh/6-31G | 5 |
| DFT optimised structure, magnetic moment and HSE06 electronic band-gap calculation | 5 |
| DFT-optimised lattice constant | 5 |
| DFT point-defect formation energy calculation. | 4 |
| DFT: VASP, PAW, PBEsol relaxation, HSE06 electronic properties | 4 |
| N2 sorption isotherm and DFT pore-size distribution | 4 |
| DFT electronic-structure modelling with VASP, PAW method, PBE GGA functional; 3x3x1 Monkhorst-Pack grid for interface models | 4 |
| DFT with CP2K/Quickstep PBEsol for structural optimisation; VASP PBE-D3BJ LSDA+U for electronic properties | 4 |
| DFT electronic-structure calculations | 4 |
| VASP DFT geometry optimisation and band structure | 4 |
| Cluster-model DFT binding energy | 4 |
| PBEsol+SOC VASP DFT band-structure and PDOS calculation | 4 |
| DFT-NEGF current-voltage and conductance; LCAO/PBE/PseudoDojo; Quantum ATK | 4 |
| DFT B3LYP/Turbomole structure optimisation followed by CASSCF/Bochum package with def2-TZVPP basis; active space restricted to Cu 3d orbitals | 4 |
| CASTEP periodic DFT; GGA-PBE; ultrasoft pseudopotentials; Koelling-Harmon relativistic treatment; 300 eV cutoff; Grimme DFT-D; 1 eV scissors operator | 4 |
| DFT DOS/PDOS and d-band-centre calculation | 4 |
| DFT structural optimisation and electronic analysis (PBE0/def2TZVP, Gaussian 16; PDOS by Multiwfn) | 4 |
| N2 adsorption/desorption; BET and DFT pore model | 4 |
| Periodic DFT in VASP 5.4.4 with PBE-D3, PAW, 500 eV cutoff | 3 |
| DFT (VASP/PBE) and deformation-potential/Boltzmann transport calculations | 3 |
| DFT/DFTB monolayer electronic-structure calculation | 3 |
| N2 adsorption/desorption and DFT pore-size analysis | 3 |
| N2 adsorption/desorption isotherm and BET/DFT pore analysis | 3 |
| DFT+U band structure and DoS | 3 |
| DFT adsorption/free-energy/Bader/COHP | 3 |
| Landauer formalism using full DFT band electronic structure and HSE06 band gap. | 3 |
| VASP DFT; PAW pseudopotentials; PBE exchange-correlation; DFT-D3 dispersion; DOS/PDOS and band structure | 3 |
| Experimental crystal structure used as DFT starting lattice; structural analysis from previously published crystal data. | 3 |
| DFT band structure and density of states using Quantum Espresso; PBE optimisation and HSE06 single-point calculation | 3 |
| DFT binding-energy values read from Figure 2g for additional lithiation states | 3 |
| CI-NEB/DFT Li2S delithiation barrier and Li-S bond activation calculation | 3 |
| DFT energetic comparison of intact and decomposed adsorbed Li2Sn species | 3 |
| DFT Gibbs free-energy pathway for sulfur reduction reaction (SRR) | 3 |
| DFT comparison of binding energies with and without vdW correction | 3 |
| DFT and TD-DFT oligomer/free-ligand calculations | 3 |
| DFT, spin-polarised GGA/BEEF-vdW in Quantum Espresso via ASE | 3 |
| DFT using VASP, GGA-PBE, DFT-D3, 400 eV plane-wave cutoff, Gamma point | 3 |
| DFT total/projected density of states analysis | 3 |
| DFT (VASP, PBE-GGA, PAW, DFT-D3, VASPsol) | 3 |
| VASP 5.4.1 DFT; PBE-GGA; DFT-D3 zero damping; periodic SCF PES scan | 3 |
| DFT adsorption-energy calculation, Ead = |Etotal - (EMOF + Egas)| | 3 |
| Spin-polarised DFT+U density of states and magnetic moment calculation; U = 3.3 | 3 |
| DFT monolayer surface adsorption calculation | 3 |
| DFT; spin-polarised PBE; VASP; climbing-image nudged elastic band | 3 |
| VASP/PBE/PAW DFT band-structure calculations plus UV-vis/UPS/CV measurements | 3 |
| PXRD with Pawley refinement against DFT-optimised stacking models | 3 |
| N2 adsorption-desorption at 77 K; BET and DFT pore analysis | 3 |
| Gaussian 09 DFT/TDDFT; B3LYP; 6-31G(d) for C/H/N; LanL2DZ pseudopotential basis for Zn; GaussSum | 3 |
| DFT+U band structure/effective mass calculation | 3 |
| DFT structure optimisation and HSE06 electronic-structure calculations in FHI-aims; Bardeen-Shockley deformation-potential analysis for carrier mobility. | 3 |
| Spin-polarised DFT total-energy comparison, magnetic anisotropy calculation, and Monte Carlo Heisenberg simulation | 3 |
| DFT relative phase-energy comparison and CINEB polarisation switching-barrier calculation | 3 |
| DFT+U band-structure comparison from SI figure | 3 |
| DFT electronic structure and effective mass | 3 |
| DFT comparative band structure and DOS | 3 |
| Gaussian 09 DFT; B3LYP/LAN2DZ; GAUSSSUM orbital analysis | 3 |
| DFT/CHE ORR free-energy modelling | 3 |
| DFT with VASP; PBE-GGA; DFT-D2 vdW correction; Bader charge analysis | 3 |
| N2 adsorption-desorption; BET surface area; DFT pore width distribution | 2 |
| DFT band structure and DOS | 2 |
| DFT DOS/PDOS, VASP, PBE-GGA, PAW, 400 eV cutoff | 2 |
| DFT band-structure calculation using GPAW/ASE, PAW, PBEsol structural optimisation and revised-PBE electronic band structure | 2 |
| DFT molecular orbital calculation | 2 |
| GAUSSIAN-09; DFT-B3LYP/LanL2DZ; TDDFT; GaussSum | 2 |
| DFT/TD-DFT: B3LYP; Gaussian 09/GaussView; 6-31G(d) for C,H,N,O; LanL2DZ ECP for Zn; TD-DFT in DMSO CPCM | 2 |
| spin-unrestricted DFT in ORCA 4.0.0 | 2 |
| CASTEP plane-wave DFT, PBE/GGA, norm-conserving pseudopotentials | 2 |
| VASP spin-polarised DFT, GGA-PBE, PAW, DFT+D3 | 2 |
| DFT using VASP, PAW, PBE-GGA, 400 eV plane-wave cutoff, 3 x 3 x 1 k-point mesh | 2 |
| DFT band structure and stacking calculations | 2 |
| N2 sorption/BET and DFT pore-size analysis | 2 |
| Gaussian 09 DFT-B3LYP/LanL2DZ with TDDFT and GaussSum | 2 |
| DFT electronic-structure optimisation and band-gap calculation using VASP; LDA and HSE06 hybrid functional band gap. | 2 |
| N2 adsorption/desorption; BET and NL-DFT | 2 |
| DFT electronic band structure and density of states, VASP 5.4.4, GGA-PBEsol; HSE06 comparison in SI | 2 |
| DFT band structure and density of states; PAW/PBE-D3 in VASP | 2 |
| DFT in VASP with HSE06 hybrid functional; spin-polarised antiferromagnetic model | 2 |
| periodic DFT using VASP; PBEsol relaxation and HSE06 electronic properties | 2 |
| DFT-NEGF transmission spectrum and PDOS visual analysis | 2 |
| N2 adsorption/desorption; BET specific surface area; DFT pore size distribution | 2 |
| N2 adsorption-desorption at 77 K; DFT pore-size distribution | 2 |
| DFT: Gaussian 16 A.03, PBE0, Grimme DFT-D3(BJ), def2-SVP | 2 |
| VASP PBE DFT+U monolayer band structure and manual/SUMO parabolic fitting | 2 |
| VASP 5.4.1 PBE DFT+U, Grimme-D2 interlayer dispersion, SUMO/parabolic fit effective masses | 2 |
| DFT geometry optimisation with ASE/GPAW, PBE, D3 dispersion and BJ damping | 2 |
| DFT band structure and projected density of states | 2 |
| DFT band structure, high-spin 2D model | 2 |
| DFT/B3LYP/6-311++G(d,p) using Gaussian 03; BSSE binding-energy calculations | 2 |
| N2 adsorption-desorption isotherm and DFT pore-size analysis | 2 |
| DFT band structure and PDOS using CASTEP, GGA-PBE, norm-conserving pseudopotentials, Koelling-Harmon relativistic treatment, 600 eV cutoff, 1 x 1 x 1 Monkhorst-Pack k-mesh, Grimme dispersion; PDOS grid 3 x 3 x 2. | 2 |
| TD-DFT excited-state energy and geometry calculations implemented in CASTEP; Dmol3 molecular orbital starting calculations with DNP basis and PBE functional. | 2 |
| DFT geometry optimisation in Turbomole; B3-LYP XC functional, SV(P) basis, dispersion correction disp3 | 2 |
| DFT density of states using Materials Studio Dmol3, PBE-GGA, DNP basis | 2 |
| CASTEP DFT band structure and DOS/PDOS; PBE functional within GGA; norm-conserving pseudopotentials | 2 |
| Gaussian 09 DFT/TD-DFT; M06/6-311G** optimisation and M06/6-311+G* TD-DFT | 2 |
| DFT/TDDFT using Gaussian-09, B3LYP, LanL2MB/LanL2DZ basis sets | 2 |
| DFT geometry optimisation and Polymorph packing prediction | 2 |
| DFT: VASP, PAW, PBE-GGA | 2 |
| DFT HOMO-LUMO and electrochemical CV comparison | 2 |
| DFT using VASP PBE+U/DFT-D2 plus Gaussian09 B3LYP/LanL2DZ for HOMO-LUMO/spin-state calculations | 2 |
| DFT Gibbs free-energy pathway calculation | 2 |
| DFT PDOS and d-band centre calculation | 2 |
| DFT/DFPT using PBE and PBE0; Quantum ESPRESSO PHONON and EPW/Wannier interpolation | 2 |
| DFT using VASP, GGA-PBE, PAW, DFT-D3, 500 eV cutoff | 2 |
| DFT HOMO/LUMO calculation | 2 |
| DFT Li-ion binding-energy calculation | 2 |
| DFT geometry optimisation and frequency calculations | 2 |
| DFT using Atomitix Toolkit (ATK), GGA-PBE | 2 |
| DFT in CP2K 2024.1; PBE geometry optimisation; HSE06 electronic structure; spin polarisation | 2 |
| DFT with PAW/PBE in VASP | 2 |
| DFT+U using VASP, PAW, spin-polarised PBE, DFT-D3 | 2 |
| VASP plane-wave DFT; PBE functional with D2 dispersion; PAW; DFT+U using Dudarev approach | 1 |
| Cross-section SEM, TEM, HRTEM, selected-area electron diffraction and PXRD with DFT comparison | 1 |
| DFT geometry optimisation combined with Pawley refinement against synchrotron PXRD | 1 |
| VASP/PBEsol geometry equilibration followed by HSE06 electronic band structure and density of states. | 1 |
| CALYPSO structure prediction and VASP DFT band calculations | 1 |
| VASP PAW, PBE and PBE-D2 PES scan; Pawley refinement support | 1 |
| Structural-model inspection from GIXRD/DFT-derived topology | 1 |
| VASP PAW/PBE+U and HSE06 DFT | 1 |
| DFT electronic band structure and density of states using VASP 5.4.4, GGA-PBEsol and HSEsol06 band-gap correction | 1 |
| DFT/PBEsol geometry optimisation and HSEsol band structure in VASP 5.4.4 | 1 |
| N2 sorption / BET and DFT pore-width analysis | 1 |
| DFT electronic-structure calculations using Dmol3 and CASTEP; PBE and PBE+U | 1 |
| MD using GROMACS 4.6.6/UFF/EQeq followed by DFT in CASTEP PBE-GGA | 1 |
| B3LYP/6-31G fragment optimisation; Materials Studio CASTEP PBE-GGA; COMPASS II/FORCIET single-point energy surface | 1 |
| Gaussian 16 DFT metalation free-energy calculation | 1 |
| DFT band structure of one-electron-oxidised Cu3(HITT)2 | 1 |
| Spin-polarized DFT with VASP; GGA+U and HSE functionals | 1 |
| First-principles VASP PAW band-structure calculations with GGA-PBE | 1 |
| N2 adsorption/desorption, BET analysis and N2-DFT pore-size distribution | 1 |
| N2 sorption isotherm, BET surface area, DFT pore-width distribution | 1 |
| DFT phonon calculation. | 1 |
| Periodic DFT in VASP using PAW, PBEsol geometry optimisation, HSEsol re-optimisation and band calculations. | 1 |
| DFT magnetic exchange plus Ising-model Curie-temperature estimate | 1 |
| N2 adsorption/desorption, BET SSA, BJH mesopore distribution, nonlocal DFT micropore distribution | 1 |
| DFT electronic band structure and DOS | 1 |
| DFT linker-vacancy defect calculation | 1 |
| DFT electronic band structure comparison | 1 |
| Periodic DFT with FHI-aims; PBEsol geometry optimisation and HSE06 electronic structure | 1 |
| Periodic DFT with CRYSTAL17, unrestricted PBE0-D3(BJ), pob_TZVP basis, XXLGRID, SHRINK 6 6 | 1 |
| DFT stacking-model energy comparison | 1 |
| DFT band structure, PDOS, charge density and effective-mass calculation | 1 |
| DFT magnetic spin-configuration calculations | 1 |
| DFT optimisation, Bader charge, magnetic moment, band structure and PDOS | 1 |
| Spin-polarised DFT, VASP, PAW, GGA-PBE, U(Cu d) = 4.0 eV, DFT-D3 | 1 |
| VASP spin-polarized PBE-D3 optimisation and HSE06 electronic-structure calculation | 1 |
| DFT+U using VASP 5.4.1; PBE GGA; PAW; Grimme-D2; Bader analysis; BoltzTraP2 | 1 |
| BIOVIA Materials Studio DFT band structure and DOS; GGA/PBE | 1 |
| DFT using PAW/PBE in VASP | 1 |
| SIESTA DFT, LDA+U with U = 4 eV; LDA; 360 Ry mesh; 6x6x6 k-point mesh | 1 |
| DFT AA oxidation free-energy calculations with VASP | 1 |
| Quantum ESPRESSO DFT/PBE geometry optimisation and HSE06 single-point band/DOS calculation | 1 |
| DFT with VASP, plane-wave pseudopotentials, PBE and Hubbard U for Co | 1 |
| DFT binding energy and IGMH | 1 |
| DFT pKa calculation | 1 |
| NWChem spin-unrestricted DFT (UB3LYP/TZVP), B3LYP/DZVP vibrational calculations, CDFT electronic coupling; VASP PBEsol PAW periodic calculations | 1 |
| DFT band structure and charge-density calculations using VASP; PBE, DFT-D3 and PBE+U | 1 |
| DFT frontier-orbital calculation and ligand UPS | 1 |
| DFT band structure and partial density of states | 1 |
| Periodic DFT with VASP 6.4.0; HSE06-D3BJ | 1 |
| Periodic DFT with VASP 6.4.0; HSE06-D3BJ and PBE+U/PBE-D3BJ | 1 |
| VASP 5.4.4 periodic DFT with PBEsol optimisation and HSEsol electronic structure; Gaussian09 NICS-xy | 1 |
| DFT structural optimisation and calculated UV-Vis-NIR/orbitals | 1 |
| VASP DFT with PAW potentials, PBE functional, Grimme DFT-D3 correction | 1 |
| DFT band-structure calculation using VASP with PBE, DFT-D3 and Hubbard U=3 eV on Cu | 1 |
| PXRD, SEM, ICP-OES, N2 sorption, DFT pore size distribution | 1 |
| N2 adsorption-desorption and DFT pore size distribution | 1 |
| DFT band-structure calculations using Quantum Espresso with PBE and HSE hybrid functional | 1 |
| DFT geometry optimisation and energy comparison with DMol3, PBE/DND, with and without Tkatchenko-Scheffler vdW correction | 1 |
| DFT geometry optimisation and energy comparison with DMol3, PBE/DND, with vdW correction | 1 |
| Quantum ESPRESSO periodic DFT; PBE optimisation; HSE06 single-point electronic band structure | 1 |
| Quantum ESPRESSO periodic DFT; PBE optimisation; HSE06 single-point electronic band structure/DOS; B3LYP/6-31G(d) Gaussian 09 for HATP/HCTP HOMO-LUMO | 1 |
| PXRD with Rietveld refinement against DFT-optimised model | 1 |
| DFT/TDDFT, Gaussian 09, B3LYP, LanL2DZ basis set | 1 |
| DFT electronic band structure, DOS and VASP band unfolding | 1 |
| Density functional theory at B3LYP/LANL2DZ level; Gaussian 09 cited | 1 |
| DFT geometry optimisation and orbital-energy calculation, Gaussian 16, UB3LYP/TZVP, broken-symmetry approach | 1 |
| DFT in VASP 5.4.4; unrestricted GGA-PBEsol; EBS and DOS single-point calculations | 1 |
| DFT in VASP 5.4.4; GGA+U for Nd 4f electrons; U = 4.8 eV, J = 0.6 eV | 1 |
| DFT band structure calculation using VASP, PBE with optB88 vdW correction | 1 |
| DFT band structure calculations using VASP, PBE with optB88 vdW correction | 1 |
| Synchrotron PXRD with DFT-optimised model and Rietveld refinement | 1 |
| DFT electronic-structure calculations, PBE functional in FHI-aims | 1 |
| DFT NH3 adsorption energy | 1 |
| DFT lattice optimisation | 1 |
| DFT in VASP with LDA, LDA+U for Ni, PAW pseudopotentials; GGA-PW91 with spin-orbit checked. | 1 |
| Accelrys Materials Studio; FORCITE Dreiding forcefield optimisation; CASTEP PBE DFT | 1 |
| Spin-polarised VASP DFT+U using GGA-PBE and Ueff = 7 eV | 1 |
| DFT geometry optimisation, PDOS and orbital-density analysis for Ce-substituted M-PCN-700-DHBQ. | 1 |
| Gaussian09 cluster DFT geometry optimisation and binding-energy calculation; B3LYP functional; 6-31G basis for C/H/O and LANL2DZ for Zr. | 1 |
| Gaussian09 cluster DFT on one DHBQ linker positioned between two Zr6O4(OH)4 clusters. | 1 |
| DFT geometry optimisation, PDOS and orbital-density analysis for linker-saturated Ce-PCN-700-DHBQ. | 1 |
| Periodic all-atomic DFT geometry optimisation and DOS with VASP, PAW, PBEsol and HSE06. | 1 |
| Periodic all-atomic DFT geometry optimisation, DOS and PDOS with VASP/PBEsol/HSE06. | 1 |
| Periodic all-atomic DFT geometry optimisation and DOS with VASP, PAW, PBEsol, single Gamma-point sampling; HSE06 hybrid functional for bandgap prediction. | 1 |
| DFT geometry optimisation and PDOS with x/y-axial DHBQ linkers modelled as dianions. | 1 |
| DFT geometry optimisation and PDOS for Ti-substituted M-PCN-700-DHBQ. | 1 |
| DFT adsorption and Bader charge analysis | 1 |
| DFT Gibbs free-energy calculations with standard hydrogen electrode model | 1 |
| Spin-polarized DFT using VASP, GGA-PBE, PAW, DFT-D3 dispersion | 1 |
| DFT/HSE06 band structure, DOS, and effective masses | 1 |
| DFT/HSE06 band structure and DOS | 1 |
| Kohn-Sham DFT using VASP 5.4.1 with Bader charge analysis | 1 |
| Kohn-Sham DFT using VASP 5.4.1, PAW, PBE, Grimme DFT-D3, spin polarisation, 520 eV cutoff | 1 |
| DFT/TDDFT with Gaussian 09; B3LYP/LanL2DZ; GaussSum orbital analysis | 1 |
| DFT: PCM/B3LYP/[LANL2DZ(Zn)/6-31+g*(O,H,C)] with Gaussian 09 | 1 |
| DFT projected density of states, density of states, Co dxy orbital energy diagram, and electron localisation function | 1 |
| DFT optimization and frontier molecular orbital calculation | 1 |
| DFT HOMO calculations with Gaussian | 1 |
| DFT-relaxed CIF structural model | 1 |
| DFT/PBE geometry optimisation and HSE06 single-point band-gap calculations using Quantum Espresso | 1 |
| DFT using PBE, PAW, VASP, D3 dispersion; VESTA visualisation | 1 |
| Density functional theory (DFT) adsorption modelling | 1 |
| Gaussian 09 DFT/TDDFT; B3LYP functional; LanL2DZ basis set; GaussSum analysis | 1 |
| DFTB, TD-DFT, force-field structure optimisation, and PBE/TZVP CRYSTAL09 band-structure calculations | 1 |
| DFT/TDDFT; Gaussian 09; B3LYP; LanL2DZ; GaussSum | 1 |
| DFT+U using VASP, PAW, GGA-PBE | 1 |
| VASP DFT using PBE GGA; DFT+U with Ueff = 3 eV also tested; Bader charge analysis. | 1 |
| DFT charge, ESP and free-energy calculations | 1 |
| Gaussian 09 DFT-B3LYP; LanL2MB basis for Cd; TDDFT; GaussSum orbital analysis | 1 |
| VASP PBE-GGA PAW DFT band structure and PDOS | 1 |
| DFT model of Fe3+ defective Fe(1,2,3-triazolate)2 using C-s core-level alignment | 1 |
| DFT/VASP, PAW, GGA-PBE, DFT-D3(BJ) | 1 |
| DFT band structure and DOS using VASP, PBE and HSE06 | 1 |
| DFT band structure and DOS, VASP, PBEsol, PAW, 400 eV cutoff | 1 |
| CASTEP linear optical property calculation with scissor correction | 1 |
| DFT-PBE, GFN1-xTB, GFN2-xTB band structure and BoltzTraP2 TE calculations | 1 |
| VASP DFT-PBE/PBE+U/DFT-D3, DFT-HSE06, DFTB+ SCC-DFTB/3ob or mio, GFN1-xTB, GFN2-xTB; VASPKIT; BoltzTraP2 | 1 |
| DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-mio/3ob, DFT-HSE06; BoltzTraP2 | 1 |
| DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-mio, DFT-HSE06; band structure/DOS and BoltzTraP2 | 1 |
| DFT-PBE/GFN1-xTB/DFTB-3ob/DFT-HSE06 band structure and BoltzTraP2 TE calculations | 1 |
| DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-3ob, DFT-HSE06; band structure/DOS and BoltzTraP2 thermoelectric calculations | 1 |
| DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-3ob band structure and BoltzTraP2 TE calculations | 1 |
| DFT-PBE, GFN1-xTB, DFTB-3ob, DFT-HSE06; BoltzTraP2 TE calculations | 1 |
| DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-3ob, DFT-HSE06; band structure/DOS and BoltzTraP2 | 1 |
| DFT-PBE, GFN1-xTB, GFN2-xTB, DFTB-3ob; BoltzTraP2 TE calculations | 1 |
| DFT calculation using Vienna Ab-initio Software Package (VASP) | 1 |
| VASP spin-polarised GGA-PBE/PAW electronic band structure and DOS | 1 |
| DFT using VASP 5.4.1, PAW, HSE06, Grimme-D2; VASPKIT band paths | 1 |
| DFT band structure and PDOS using VASP 5.3, GGA-PBE with D2 dispersion and PAW potentials | 1 |
| DFT electronic-structure comparison of 2D-Cu3BHT, 2D-Cu-DHTTB and 1D-Cu4DHTTB | 1 |
| DFT DOS using Quantum ESPRESSO, PBE, PAW, 450 eV cutoff | 1 |
| DFT, M06-2X/6-31G* in main text; NTO analysis reported as M06-X2/6-31G(d) in SI Figure S55 | 1 |
| VASP DFT+U/PBE with Grimme-D2 correction | 1 |
| VASP DFT+U/PBE | 1 |
| First-principles DFT using VASP, PAW, PBE, GGA+U | 1 |
| DFT calculations with VASP, PBE, DFT-D3 and PAW | 1 |
| DFT, TD-DFT, CIS, and Gaussian 16 calculations | 1 |
| DFT optimisation and Huang-Rhys lambda evaluation for hypothetical amine-substituted SBU | 1 |
| DFT optimisation and Huang-Rhys lambda evaluation for neutral, cationic, and anionic Ni3(HITP)2 SBU | 1 |
| PBC DFT with CRYSTAL17; omegaB97X / POB_TZVP_rev2; Gaussian16 cluster spin tests | 1 |
| VASP DFT with PAW, PBE/GGA; 400 eV plane-wave cutoff; 4 x 3 x 2 Monkhorst-Pack k-point grid; VASPKIT analysis | 1 |
| Gaussian 09 DFT; B3LYP/def2-TZVP for intermolecular interactions; IRI analysed with Multiwfn and VMD | 1 |
| DFT with SIESTA; GGA-PBE; DZP basis; norm-conserving pseudopotentials; DFT-D2 | 1 |
| periodic DFT, VASP 5.4.4, PBE GGA | 1 |
| First-principles DFT; PDOS and OH- adsorption energy | 1 |
| DFT using ORCA 5.0.0, B3LYP-D3/def2-TZVP, RIJCOSX, C-PCM water solvent; finite Cu-HHTP cluster | 1 |
| DFT electronic-structure optimisation and band-gap calculation using VASP; LDA+U for Ni and HSE06 hybrid functional band gap. | 1 |
| DFT+LDA multilayer electronic band structure with calculated Seebeck coefficient. | 1 |
| DFT/TDDFT; Gaussian 16; CAM-B3LYP; 6-31+G(d,p) for C,H,O; Lanl2DZ for Cu; Grimme D3; Multiwfn 3.8(dev) and VMD | 1 |
| DFT second hyperpolarizability calculation on Cu3L2 applied-voltage model | 1 |
| Spin-polarised DFT in VASP 6.1.0; PBE GGA; DFT-D3; cutoff 420 eV | 1 |
| DFT geometry optimisation and charge-carrier insertion | 1 |
| DFT electrostatic potential and PDOS | 1 |
| DFT reorganisation-energy calculations | 1 |
| DFT optimized-structure RMSD comparison | 1 |
| Bader charge analysis and spin-polarised DFT magnetic moment analysis | 1 |
| DFT pressure-dependent optimised bond lengths from SI Table 1 | 1 |
| DFT pressure-dependent optimised bond lengths from SI Table 2 | 1 |
| N2 sorption, BET analysis, DFT pore-size fitting | 1 |
| Spin-polarised DFT PDOS using VASP, r2SCAN+rVV10, PAW/PBE pseudopotentials | 1 |
| DFT band structure and projected density of states; VASP, PBE-GGA | 1 |
| DFT lithiation energetics | 1 |
| DFT using VASP at the HSE06 level | 1 |
| Density functional theory; PBE functional and Delley/DMol-style references cited in SI | 1 |
| DFT H* adsorption free-energy calculations using VASP/PBE/PAW/DFT-D3 | 1 |
| DFT partial density of states and pressure-dependent band structures | 1 |
| VASP first-principles band-structure calculation with PBE generalized gradient approximation | 1 |
| TD-DFT optical benchmark; HSE06, CAM-B3LYP and TPSSh with 6-31G(d,p) | 1 |
| DFT adsorption energy and Mulliken charge calculations | 1 |
| DMol3 DFT, GGA-PBE, DND basis, DFT-D | 1 |
| DFT adsorption energy calculation using VASP, PAW, PBE, DFT-D3 | 1 |
| DFT lithium migration barrier calculation | 1 |
| DFT density of states | 1 |
| DFT voltage and theoretical capacity calculation | 1 |
| DFT/NBO free-energy calculations | 1 |
| DFT H2O2 adsorption energy and CHE free-energy calculation | 1 |
| DFT with VASP, PAW, PBE, 450 eV cutoff | 1 |
| DDEC6 DFT-calculated M-N bond-order analysis | 1 |
| DFT geometry optimisation and electronic structure; VASP, PAW, PBE-D3(BJ), HSE06 band structures | 1 |
| DFT-optimised lattice-parameter extraction | 1 |
| DFT with SIESTA, norm-conserving pseudopotentials, LCAO representation, PBEsol functional | 1 |
| DFT projected density of states and spin analysis | 1 |
| N2 adsorption-desorption and DFT pore volume | 1 |
| DFT band structure and projected DOS; FHI-AIMS, PBE geometry optimisation, HSE06 electronic structure | 1 |
| VASP DFT, PBE-GGA, PAW, 450 eV cutoff, 1x1x1 Gamma-centred k-points | 1 |
| DFT H2O2 adsorption and reaction free-energy calculations | 1 |
| DFT band structure with VASP 6.2.1, PBE, PAW, MBD@rSC/FI dispersion, collinear spin polarisation | 1 |
| TD-DFT absorption spectra with TURBOMOLE 7.7.1, CAM-B3LYP/def2-TZVP, RPA, 120 vertical excitations | 1 |
| N2 adsorption-desorption isotherm; DFT and Horvath-Kawazoe pore analysis | 1 |
| DFT+U in VASP; PAW/PBE; spin polarised | 1 |
| Brunauer-Emmett-Teller (BET) nitrogen adsorption-desorption; DFT pore size distribution | 1 |
| single-crystal X-ray diffraction partially solved, then DFT optimisation for disordered pyrrolidine-ring coordinates | 1 |
| DFT with ORCA; wavefunction analysis with Multiwfn | 1 |
| DFT geometry optimisation and DFT+U band structure/PDOS | 1 |
| DFT geometry optimisation | 1 |
| DFT/CHE OER energetics | 1 |
| DFT using VASP, PAW, PBE-GGA | 1 |
| Periodic DFT density of states with VASP; standard and hybrid DFT; HSE06 for DOS; LDA+U force relaxation for TCNQ-infiltrated model | 1 |
| DFT geometry optimisation and spin-density calculation (Jaguar 11.0; B3LYP-D3/LACVP**) | 1 |
| DFT, CP2K PBE/DZVP-MOLOPT with DFT-D3 | 1 |
| Periodic DFT, VASP, PAW/PBE, 520 eV cut-off, 1 x 1 x 7 k-point grid | 1 |
| DFT molecular orbital calculations, Gaussian 09, B3LYP/6-31G** | 1 |
| N2 sorption isotherm at 77 K, BET and DFT pore-size analysis | 1 |
| Gaussian 09 DFT/TDDFT, B3LYP/LanL2DZ | 1 |
| CASTEP optical-property calculation from dielectric function | 1 |
| DFT H2O adsorption binding energy and Mulliken charge transfer | 1 |
| CASTEP in Materials Studio; GGA-PBE; ultrasoft pseudopotential; Grimme dispersion | 1 |
| DFT using VASP, PBE, PAW, VASPsol implicit solvent, computational hydrogen electrode and CEP model | 1 |
| Spin-polarised DFT in VASP with PAW/PBE and Hubbard U; nonlocal hybrid functional for molecular orbitals | 1 |
| DFT band structure and PDOS using CASTEP, GGA-PBE, norm-conserving pseudopotentials, Koelling-Harmon relativistic treatment, 600 eV cutoff, 1 x 1 x 1 Monkhorst-Pack k-mesh, Grimme dispersion; PDOS grid 3 x 3 x 3. | 1 |
| DFT band-structure calculation with Quantum ESPRESSO | 1 |
| DFT DOS/PDOS and d-band centre analysis | 1 |
| DFT+U band structure and density of states; PBE functional, D2 dispersion, PAW, Quantum Espresso 6.2, U=5 and J=1 | 1 |
| TD-DFT-style theoretical optical absorption on pi-dimers; LC-wPBE functional; 6-311G(d,p) basis; Multiwfn analysis | 1 |
| DFT using Quantum Espresso 6.5 with PBE, PAW, 500 eV cutoff, 4 x 4 x 4 k-grid | 1 |
| DFT screening; VASP, PAW, PBE-GGA, DFT-D3 | 1 |
| Previously published density functional theory band-structure calculation reproduced in SI | 1 |
| DFT hydrogen adsorption free-energy calculation | 1 |
| DFT geometry optimisation and PDOS; CASTEP and DMol3; GGA+U for PDOS | 1 |
| ADF2018 BAND periodic DFT; PBE-D3-BJ geometry optimisation; HSE06 single-point calculations; STO basis sets. | 1 |
| Crystal structure analysis and DFT-optimised structure comparison. | 1 |
| spin-polarised DFT; VASP; PAW; GGA-PBE; DFT-D3 | 1 |
| DFT Li+ diffusion pathway energy profile | 1 |
| Periodic DFT geometry optimisation, PBE with DFT-D3 in VASP | 1 |
| DFT electronic coupling plus Marcus-theory hopping conductance | 1 |
| (TD-)DFT Raman calculation, B3LYP/def2-SVP with DFT-D3 in Turbomole; GFN2-xTB pre-relaxation | 1 |
| Gaussian 09 DFT, M06/6-311G** | 1 |
| Continuum-solvation DFT binding energies for long-chain LiPSs on Cu3(HITP)2 | 1 |
| DFT average Li2S binding and maximum sulfur loading model | 1 |
| Spin-polarised DFT in VASP with PAW potentials, PBE GGA, DFT+D2 vdW correction, CI-NEB barriers, and continuum solvation model for DME/DOL electrolyte. | 1 |
| DFT calculations with VASP, PAW, PBE-GGA and Grimme dispersion | 1 |
| ADF-BAND DFT: PBE-D3-BJ geometry optimisation; HSE06 single-point band structure, band gap, DOS, pDOS and partial charges | 1 |
| ADF-BAND DFT: PBE-D3-BJ geometry optimisation; HSE06 single-point band structure, band gap, DOS and pDOS | 1 |
| Comparison of DFT-optimised AFM structure with experimental crystal structure bond lengths | 1 |
| Periodic DFT with HSE06 and PBE0 initial spin trials; band structure with HSE06 | 1 |
| DFT PBE0/6-31G(d), LANL2DZ for Zn; Gaussian 16 | 1 |
| Spin-polarised DFT with VASP, PBE functional, PAW potentials, 400 eV cutoff, Gamma-centred 4 x 4 x 3 k-point grid | 1 |
| Spin-polarised DFT nitrate-vacancy model | 1 |
| Gaussian 16 molecular DFT, B3LYP functional, def2-TZVPP basis | 1 |
| DFT O-H bond-energy calculation | 1 |
| DFT electronic structure with PBE-D3, PAW pseudopotentials, VASP, 350 eV cutoff | 1 |
| single-point DFT pulling calculation for *OH in Ni-HAB pore | 1 |
| spin-polarized DFT using VASP 6.3.1, PBE GGA, PAW, DFT+U | 1 |
| Spin-polarised DFT in VASP; PAW; HSEsol/HSE06 with PBEsol; geometry optimisation and electronic structure. | 1 |
| DFT calculations, B3LYP level, Turbomole v7.0 | 1 |
| B3LYP/LanL2DZ DFT and TDDFT using Gaussian 09 | 1 |
| Density functional theory (DFT); band structure and density of states | 1 |
| DFT adsorption and reaction free-energy calculations | 1 |
| Spin-polarized plane-wave DFT using VASP, GGA-PBE and DFT-D3 | 1 |
| PXRD with Pawley refinement against DFT-optimized AA-serrated model | 1 |
| DFT coordination energy comparison | 1 |
| TD-DFT UV-vis reference calculation | 1 |
| TD-DFT vertical electronic transitions | 1 |
| DFT and TD-DFT using Gaussian16; PBE0-D3(GD3BJ)/ma-TZVP; Multiwfn and VMD analysis | 1 |
| N2 sorption isotherm and DFT pore width distribution | 1 |
| DFT with Gaussian 09/GaussView, B3LYP/LanL2DZ; GaussSum MO analysis | 1 |
| TD-DFT transition assignment | 1 |
| VASP GGA-PBE DFT with PAW; DFT+U for uranium with U-J = 4 eV; PBE-D3 dispersion; DOS single-point calculations on optimised SBUs | 1 |
| DFT electronic band-structure and density-of-states calculations | 1 |
| DFT-PBE0/TZVP geometry optimisation and structure modelling with CRYSTAL17 | 1 |
| DFT geometry optimisation and NBO/MESP analysis | 1 |
| DFT band-structure calculation, Crystal17, HSE06-D3(BJ)/POB-TZVP//PBE-D3(BJ)/POB-TZVP | 1 |
| DFT band-structure calculation, Crystal17, PBE-D3(BJ)/POB-TZVP | 1 |
| ligand DFT band structure and DOS calculation from X-ray coordinates | 1 |
| N2 sorption BET surface area and DFT pore-size distribution | 1 |
| ADF DFT; B3LYP exchange-correlation functional; TZP all-electron basis set; fragment-based charge-transfer integral approach | 1 |
| DFT using VASP 6.3.0, PBE-GGA, DFT-D3(BJ) | 1 |
| DFT with DMol3, PBE-GGA, DFT-D2, ECP, DNP v4.4 | 1 |
| DFT with VASP, PAW, PBE-GGA and Grimme van der Waals correction | 1 |
| N2 sorption, BET, NL-DFT pore-size distribution, CO2 sorption | 1 |
| DFT free-energy profiles for ENRR and HER | 1 |
| DFT/MESP binding-energy and voltage calculations | 1 |
| DFT geometry optimisation and electronic structure (VASP, PAW, PBE, DFT-D3) | 1 |
| DFT using VASP/Material Studio, GGA-PBE | 1 |
| DFT-D with DMol3, PBE functional, DNP basis | 1 |
| periodic DFT band structure; PBE and PBE0 functionals; all-electron TZVP basis; Crystal14 | 1 |
| Raman spectroscopy with DFT-assisted vibrational assignment | 1 |
| DFT plus Marcus cross relation | 1 |
| DFT band-structure calculation along Gamma-X-M-Gamma | 1 |
| DFT binding energy calculation for I2@1 conformations | 1 |
| DFT binding energy calculation for I3-@1 conformations | 1 |
| DFT density of states (DOS/TDOS/PDOS) | 1 |
| DFT using VASP; PAW; GGA-PBE; Grimme DFT-D2 dispersion; Monkhorst-Pack 5 x 5 x 5 grid | 1 |
| Periodic DFT geometry optimisation | 1 |
| DFT sodium-storage energetics | 1 |
| DFT+HSE electronic band-structure calculation | 1 |
| DFT binding energy calculation using VASP 5.4.1, PBE-GGA, PAW, ENCUT 520 eV, D3 dispersion | 1 |
| DFT hydrogen adsorption free energy | 1 |
| DFT using Quantum ESPRESSO, PBE exchange-correlation, Grimme-D2 vdW correction | 1 |
| DFT surface-energy calculation | 1 |
| DFT using TURBOMOLE/Tmolx, B3LYP, def2-SVP; Cd with def2-ECP; COSMO solvent model | 1 |
| DFT average adsorption energy and surface loading calculation | 1 |
| VASP periodic spin-polarised DFT; PBE-GGA; PAW; Grimme DFT-D3; CI-NEB for diffusion/decomposition barriers; HSE06 for electronic band gaps in Table 1 | 1 |
| DFT Gibbs free energy profile using Norskov model and zero-point-energy correction | 1 |
| DFT adsorption energy calculation, Eads = EMOF-Li2Sx - EMOF - ELi2Sx | 1 |
| DFT geometry optimisation in VASP with PBE and PXRD simulation/profile fitting | 1 |
| DFT calculations, B3LYP/6-31G+(d,p), Gaussian 16 | 1 |
| CASTEP in Materials Studio 2017R2; GGA-PBE with OTFG ultrasoft pseudopotential | 1 |
| DFT, GGA-PBE, 500 eV cutoff, norm-conserving pseudopotentials, 2 x 2 x 1 Monkhorst-Pack grid | 1 |
| VASP DFT, PBE-GGA, PAW | 1 |
| VASP DFT; PBE-GGA; GGA+U for Cr 3d; DFT-D3(BJ); PAW; HSE06 for electronic structure; PHONOPY; AIMD; CINEB; PASP Monte Carlo | 1 |
| N2 adsorption at 77 K; CO2 adsorption at 273 and 298 K; BET and QS-DFT analysis | 1 |
| DFT using VASP, PAW, GGA-PBE, 400 eV cutoff | 1 |
| DFT PDOS calculations using CASTEP/PBE and ORCA/PBE0 | 1 |
| First-principles DFT electronic structure; CRYSTAL23/CRYSTAL17; SCAN, PBE, HSE06 and PBE0 functionals; POB-TZVP(rev2) basis | 1 |
| VASP DFT geometry optimisation, self-consistent electronic structure, band structure, and DOS; PBE-GGA with DFT-D3 dispersion | 1 |
| Nanodcal DFT plus nonequilibrium Green function transport calculation | 1 |
| Gaussian09 cluster DFT using HSE hybrid functional and Def2-TZVP basis set | 1 |
| Periodic DFT using VASP 5.2.12 with PW91, PBE, and HSE functionals | 1 |
| DFT geometry optimisation, PBE/BS1, Gaussian 16 | 1 |
| DFT Gibbs free-energy profile for ECR-to-CH4 pathway | 1 |
| DFT free-energy profiles for *H adsorption | 1 |
| DFT calculations with ORCA/B3LYP fragment models | 1 |
| simulated Raman spectrum from DFT fragment | 1 |
| DFT(+U), VASP, PAW, PBE, HSE06 check, Bader charge analysis | 1 |
| DFT(+U), VASP/PBE, Bader charge analysis | 1 |
| DFT broken-symmetry calculations, B3LYP; Lanl08(f) for Ru and 6-31G* for other atoms; Gaussian09 | 1 |
| DFT using VASP, PBEsol, PAW, VASPSol implicit solvation | 1 |
| DFT B3LYP/6-31g with Gaussian 09 | 1 |
| DFT sequential binding energy and Zn uptake modelling | 1 |
| DFT-CES electronic density of states and charge-density-difference analysis | 1 |
| DFT-CES density of states and magnetic moment analysis | 1 |
| Mean-field QM/MM DFT-CES electrochemical simulation using Quantum ESPRESSO and LAMMPS; capacitance from C = sigma/DeltaU | 1 |
| Mean-field QM/MM DFT-CES electrochemical simulation; capacitance from inverse sigma-DeltaU slope | 1 |
| DFT DOS calculations (VASP 6.3.1, PAW, PBE, DFT-D3, DFT+U) | 1 |
| DFT HER Gibbs free-energy calculation using VASP, PAW, GGA-PBE and CHE model | 1 |
| DFT electronic-structure calculation using Gaussian 09, B3LYP/6-311g(d,p) and Grimme D3 | 1 |
| DFT/PBE in CASTEP after FORCITE/Dreiding quick optimisation | 1 |
| Spin-polarised periodic DFT using VASP 5.4.4, PBE-D3, PAW, Hubbard Ueff = 4.0 eV for Cu d electrons | 1 |
| Gaussian09 DFT, B3LYP-D3/6-31+G(d,p), PCM(DME) | 1 |
| N2 adsorption/desorption, BET and DFT pore model | 1 |
| DFT density of states using VASP/PBE PAW | 1 |
| DFT O2 binding calculations | 1 |
| DFT molecular analogue calculations | 1 |
| DFT using VASP, rPBE-GGA, DFT-D3, VASPsol | 1 |
| DFT formation energies for (Li2O2)n adsorption on bilayer Cu-THQ | 1 |
| DFT, PBE functional in VASP with PAW and Grimme DFT-D3 | 1 |
| Spin-polarised DFT+U in VASP | 1 |
| DFT adsorption calculations | 1 |
| DFT using Synopsys Quantum ATK, PBE-GGA, Hubbard U = 7 eV, DFT-D3 | 1 |
| DFT geometry optimisation with CASTEP, PBE-GGA | 1 |
| DFT with CASTEP for band structure/DOS; B3LYP/TZVP CRYSTAL17 and TOPOND2014 for topological bond analysis | 1 |
| DFT adsorption-energy calculation | 1 |
| DFT calculations in VASP 5.4.1 with GGA-PBE, PAW, DFT-D3 and Gibbs free-energy corrections | 1 |
| N2 adsorption-desorption, BET surface area and DFT pore-size distribution | 1 |
| VASP GGA-D3 DFT+U and HSE06; Gaussian 16 B3LYP/6-31G(d) | 1 |
| DFT Li-binding-energy calculations | 1 |
| PXRD with Pawley refinement and DFT structural model | 1 |
| Spin-polarised DFT in VASP with VASPsol implicit solvation, PBE functional, 500 eV plane-wave cutoff, Grimme D3(BJ), 1 x 1 x 1 Monkhorst-Pack k-point grid; single-point JDFTx at applied potentials with CANDLE implicit solvation; GCP-K/GC-QM Legendre transform. | 1 |
| DFT density of states and projected density of states (DOS/PDOS). | 1 |
| DFT/VASP adsorption energetics | 1 |
| DFT/VASP substitution energetics | 1 |
| N2 adsorption-desorption; BET/BJH/DFT analysis | 1 |
| DFT DOS and AA oxidation mechanism | 1 |
| Powder X-ray diffraction and DFT-optimised crystal model | 1 |
| Powder X-ray diffraction / Pawley and Rietveld refinement with Mo-Kalpha radiation; DFT-assisted structural optimisation | 1 |