Classical and first-principles molecular-dynamics simulations.
Every source method stays verbatim. Subtypes retain distinctions such as ATR versus transmission IR, powder versus single-crystal diffraction, and two- versus four-contact transport.
The same technique may serve transport, electrochemistry, sensing or another scientific purpose.
Filter source method wording, sample context and scientific purpose.
89 measurements
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 · VASP/PBE/DFT-D3; 300 K; 1 fs timestep; 2 ps trajectory after equilibration; models at 0 and 100 MPa.
2025 · Flexible 8 V planar supercapacitors: Unleashing ionic liquid transport via Co/Ni/Mn-MOFs nanorod pore-channel modulation
Co/Ni/Mn-MOF molecular dynamics model systems · Model · Single unit cell with one ion pair for 5 ns; triple expansion along c-axis with three ion pairs for 5 ns.
2025 · Overscreening-Driven Modulation of Ion Adsorption and Desorption in Conductive MOF Electrodes by Charging Rates
MD model of Ni3(HITP)2 electrodes in [EMIM][BF4] · Model · Coarse-grained [EMIM][BF4], UFF Lennard-Jones parameters for c-MOF atoms, 2 fs timestep, 1.2 nm cutoff, particle mesh Ewald with 0.12 nm FFT grid, NVT at 333 K with Nose-Hoover thermostat.
2025 · Overscreening-Driven Modulation of Ion Adsorption and Desorption in Conductive MOF Electrodes by Charging Rates
MD model of Ni3(HITP)2 electrodes in [EMIM][BF4] · Model · Quasi-static single-sided electrode potentials from -0.75 to 0.75 V and cyclic triangular-wave potentials with periods of 100 and 10 ns; main comparison also uses -0.25 to 0.25 V.
2025 · Structural Control of Photoconductivity in a Flexible Titanium-Organic Framework
MUV-35 computational model · Model
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 · 48 H2O molecules, NVT, 300 K, time step 0.5 fs, 0.0005 A per AIMD step
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 · Phonon spectrum; AIMD simulation over 8 ps with 1 fs timestep; stable snapshot at 400 K and unstable snapshot at 500 K.
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 · Phonon spectrum; AIMD simulation over 8 ps with 1 fs timestep; stable snapshot at 800 K and unstable snapshot at 900 K.
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 · Phonon spectrum; AIMD simulation over 8 ps with 1 fs timestep; stable snapshot at 1100 K and unstable snapshot at 1200 K.
2024 · Naphthalene Diimide-Based Hydrogen-Bonded Organic Framework for High Electrical Conductivity and Ammonia Sensor Applications
Model B MD-distorted hydrazine-doped NDI(CPOH)2-SC · Model · Models A-C; hole/electron reorganisation energies 0.14/0.40 eV, M = 6, T = 298.15 K; <=10 A NDI core distances analysed
2024 · Organic Solvent Boosts Charge Storage and Charging Dynamics of Conductive MOF Supercapacitors
MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACN · Model · In-pore conductivity for nIL:nsol = 0.05, 0.107 and 0.2 under a cell voltage of 2 V, extracted from charging curves/transmission-line analysis.
2024 · Organic Solvent Boosts Charge Storage and Charging Dynamics of Conductive MOF Supercapacitors
MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACN · Model · Axial/radial pore distributions, 2D maps, RDFs, coordination numbers, free counterion percentage, separation energy, survival probability and migration paths.
2024 · Organic Solvent Boosts Charge Storage and Charging Dynamics of Conductive MOF Supercapacitors
MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACN · Model · Voltage-dependent gravimetric capacitance and energy density from [Bmim][PF6]/ACN model supercapacitor with optimum nIL:nsol = 0.107.
2024 · Organic Solvent Boosts Charge Storage and Charging Dynamics of Conductive MOF Supercapacitors
MD model: Ni3(HITP)2 supercapacitor with pure [Bmim][PF6] · Model · Voltage-dependent gravimetric capacitance and energy density from pure [Bmim][PF6] model supercapacitor over electrode potentials -1.5 to 1.5 V.
2024 · Organic Solvent Boosts Charge Storage and Charging Dynamics of Conductive MOF Supercapacitors
MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACN · Model · Time evolution of accumulated electrode charge at cell voltages 1, 2 and 3 V for IL/ACN electrolyte.
2024 · Organic Solvent Boosts Charge Storage and Charging Dynamics of Conductive MOF Supercapacitors
MD model: Ni3(HITP)2 supercapacitor with pure [Bmim][PF6] · Model · Time evolution of accumulated electrode charge at cell voltages 1, 2 and 3 V; complete charging defined as 95% of maximum capacity.
2024 · Organic Solvent Boosts Charge Storage and Charging Dynamics of Conductive MOF Supercapacitors
MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACN · Model · Coarse-grained [Bmim][PF6] and ACN; NVT 298 K; PME; 50 ns equilibration under applied voltages and 20 ns production; five independent charging runs.
2024 · Redox-active conductive metal-organic framework with high lithium capacities at low temperatures
Li-intercalated SKIER-5 MD supercell · Model · NVT ensemble, 300 K, 500 ps, 2 fs timestep; 24 Li ions in SKIER-5 supercell
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 · NVT ensemble at 298 K and 1 atm; 20 A vacuum between replicas; velocity Verlet timestep 1.0 fs; 10 ns equilibration plus 10 ps trajectory.
2023 · Super Proton Conductivity Through Control of Hydrogen-Bonding Networks in Flexible Metal–Organic Frameworks
Im@MIL-88B-LB · Powder · NVT at 25 deg C for 1 ns with Nose-Hoover thermostat; 200 snapshots every 5 ps; RDF analysed in VMD.
2023 · Toward High-Performance Metal–Organic-Framework-Based Quasi-Solid-State Electrolytes: Tunable Structures and Electrochemical Properties
Li@HKUST-1 particles · Powder · 3LiTFSI + 12DME in MOF pore; classical MD 2 ns at 300 K, CP2K geometry optimisation, 5 ps AIMD equilibration, 50 ps production at 300 K.
2023 · Toward High-Performance Metal–Organic-Framework-Based Quasi-Solid-State Electrolytes: Tunable Structures and Electrochemical Properties
Li@Mg-MOF-74 particles · Powder · 3LiTFSI + 12DME in MOF pore; classical MD 2 ns at 300 K, CP2K geometry optimisation, 5 ps AIMD equilibration, 50 ps production at 300 K.
2023 · Toward High-Performance Metal–Organic-Framework-Based Quasi-Solid-State Electrolytes: Tunable Structures and Electrochemical Properties
Li@MOF-5 particles · Powder · 3LiTFSI + 12DME in MOF pore; classical MD 2 ns at 300 K, CP2K geometry optimisation, 5 ps AIMD equilibration, 50 ps production at 300 K.
2023 · Toward High-Performance Metal–Organic-Framework-Based Quasi-Solid-State Electrolytes: Tunable Structures and Electrochemical Properties
Li@Zn-MOF-74 particles · Powder · 3LiTFSI + 12DME in MOF pore; classical MD 2 ns at 300 K, CP2K geometry optimisation, 5 ps AIMD equilibration, 50 ps production at 300 K.
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 · Epitaxial Self-Assembly of Interfaces of 2D Metal-Organic Frameworks for Electroanalytical Detection of Neurotransmitters
Ni3(HHTP)2 {001} computational slab · Model
2022 · Epitaxial Self-Assembly of Interfaces of 2D Metal-Organic Frameworks for Electroanalytical Detection of Neurotransmitters
Co3(HHTP)2 {001} computational slab · Model
2022 · Epitaxial Self-Assembly of Interfaces of 2D Metal-Organic Frameworks for Electroanalytical Detection of Neurotransmitters
Co3(HHTP)2 {100} computational slab · Model
2022 · Epitaxial Self-Assembly of Interfaces of 2D Metal-Organic Frameworks for Electroanalytical Detection of Neurotransmitters
Ni3(HHTP)2 {100} computational slab · Model
2022 · Microscopic Insights into Cation-Coupled Electron Hopping Transport in a Metal-Organic Framework
reduced Zr(dcphOH-NDI) periodic MD model with Li+, K+, or TBA+ · Model · Fully reduced periodic Zr(dcphOH-NDI) model solvated in DMF or THF boxes, neutralised with Li+, K+ or TBA+; NVT heating to 300 K, NPT equilibration and production.
2022 · Microscopic Insights into Cation-Coupled Electron Hopping Transport in a Metal-Organic Framework
reduced Zr(dcphOH-NDI) periodic MD model with Li+, K+, or TBA+ · Model · One-linker reduced NDI/cation models in DMF or THF; 500 ps steered MD trajectories and 0.25 A umbrella windows for binding free energy profiles.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
bulk SPC/E water model · Model · Bulk SPC/E water reference used to compare MOF tube Dz values.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Ag-M-HAB model · Model · NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Cr-M-HAB model · Model · NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Cu-M-HAB model · Model · NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Fe-M-HAB model · Model · NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Ni-M-HAB model · Model · NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Pd-M-HAB model · Model · NPT equilibration of M-HAB water-box simulations; water density inside M-HAB tube monitored over first 0.3 ns.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
M3(HITP)2 AA family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model · Averages across six metal centres compared between stackings/MOF families and bulk SPC/E water.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Ag-M3(HITN)2 model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Cr-M3(HITN)2 model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Cu-M3(HITN)2 model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Fe-M3(HITN)2 model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Ni-M3(HITN)2 model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Pd-M3(HITN)2 model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Ag-M3(HITP)2 AA model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Cr-M3(HITP)2 AA model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Cu-M3(HITP)2 AA model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Fe-M3(HITP)2 AA model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Ni-M3(HITP)2 AA model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Pd-M3(HITP)2 AA model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Ag-M3(HITP)2 AB model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Cr-M3(HITP)2 AB model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Cu-M3(HITP)2 AB model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Fe-M3(HITP)2 AB model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Ni-M3(HITP)2 AB model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Pd-M3(HITP)2 AB model · Model · Eight separate 30 ns MD runs; Dz fitted from MSD between 5 and 25 ns after confirming Fickian-type diffusion.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
M3(HITN)2 family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model · Pore radius and interlayer gap reported for model tubes.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
M3(HITP)2 AA family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model · Pore radius and interlayer gap reported for model tubes.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
M3(HITP)2 AB family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model · Pore radius and interlayer gap reported for model tubes.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
M-HAB family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model · Pore radius and interlayer gap reported for model tubes.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Ni-M3(HITP)2 AA model · Model · Ni-centred M3(HITP)2 AA, M3(HITP)2 AB and M3(HITN)2 tubes; O-O distance < 3.5 Angstrom and O...O-H angle < 30 degrees.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
M3(HITP)2 AA family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model · 20-layer MOF tube solvated in water box, NPT 0.5 ns, NVT 10 ns for filling; infinite tube NVT 30 ns with trajectories every 5 ps; 1000 steepest-descent minimisation iterations.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
M3(HITN)2 family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model · Water box dimensions used in first simulation stage; Nave calculated from water-box simulation.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
M3(HITP)2 AA family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model · Water box dimensions used in first simulation stage; Nave calculated from water-box simulation.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
M3(HITP)2 AB family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model · Water box dimensions used in first simulation stage; Nave calculated from water-box simulation.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
M-HAB family model (M = Ag, Cr, Cu, Fe, Ni, Pd) · Model · Water box dimensions used in first simulation stage; Nave calculated from water-box simulation.
2022 · The diffusion mechanism of water in conductive metal-organic frameworks
Ni-M3(HITP)2 AB model · Model · Ni-centred M3(HITP)2 AA, M3(HITP)2 AB and M3(HITN)2 models; in-layer and between-layer water density distributions.
2022 · Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks
Zn(NDIDP) computational model · Model · 1 x 1 x 2 supercells in (N,V,sigma_a=0,T) ensemble; Nose-Hoover thermostat; Martyna-Tobias-Tuckerman-Klein barostat; 0.5 fs timestep; 0.5 ns equilibration plus 0.5 ns production.
2022 · Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks
Co(NDIDP) computational model · Model · T = 300 K; external pressure/mechanical stress as stimulus.
2022 · Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks
Fe(NDIDP) computational model · Model · T = 300 K; external pressure/mechanical stress as stimulus.
2022 · Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks
Zn(NDIDP) computational model · Model · T = 300 K; external pressure/mechanical stress as stimulus.
2022 · Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks
Zn(NDIDP)-CH3 computational model · Model · DFT-derived force field parameters; two mechanically stable branches; some abnormal stacked configurations.
2021 · An Electrically Conducting Three-Dimensional Iron–Catecholate Porous Framework
Water-filled periodic Fe-HHTP-MOF computational model · Model · EMPIRE PM6 periodic MD; spin-unrestricted broken-symmetry singlet; NVT Berendsen thermostat at 300 K for 5 ps with 0.5 fs steps; subsequent NVE charge-transport simulations; local electron affinity and ionization maps from EH5cube.
2019 · 2D Single-Layer π-Conjugated Nickel Bis(dithiolene) Complex: A Good-Electron-Poor-Phonon Thermoelectric Material
perfect monolayer (NiC4S4)n model nanosheet · Model · NVT relaxation/equilibration at 300 K for 2.5 ns; 0.25 fs timestep; square-like supercells 6 x 7, 8 x 10, 12 x 8, 16 x 25, 22 x 38; each NEMD simulation lasted 25 ns.
2019 · Bunching and Immobilization of Ionic Liquids in Nanoporous Metal-Organic Framework
Bulk [BMIM][NTf2] MD reference · Model · Bulk ionic liquid under E = 7.5 V nm^-1, compared with confined IL in HKUST-1.
2019 · Bunching and Immobilization of Ionic Liquids in Nanoporous Metal-Organic Framework
MD model of [BMIM][NTf2] in HKUST-1 · Model · NPT at 1 atm and 300 K; timestep 0.25 fs; Nose-Hoover thermostat and Nose-Hoover-Andersen barostat; external electric fields 2.5, 5.0, 7.5 and 10 V nm^-1.
2019 · Bunching and Immobilization of Ionic Liquids in Nanoporous Metal-Organic Framework
MD model of [BMIM][NTf2] in HKUST-1 · Model · Density distributions of [BMIM] cations and [NTf2] anions at 5 and 19 IL per unit cell, averaged over 0.2 ns, E = 7.5 V nm^-1.
2019 · Rational modifications of PCN-700 to induce electrical conductivity: A computational study
Flexible MD PCN-700 linker-installation series · Model · 0.1 ns NVT initialisation, 1 ns NPT equilibration, 0.1 ns NPT annealing, 0.1 ns NPT production at 1 atm; high reaction temperature 1000 K for all linkers except BPDC at 1500 K; annealed to 298 K.
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 · BIOVIA Material Studio Forcite, UFF, 298 K, Nose thermostat, 3 ns, 1 fs time step.
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 · BIOVIA Material Studio Forcite, UFF, 298 K, Nose thermostat, 3 ns, 1 fs time step.
2017 · Direct Observation of Confined I−⋅⋅⋅I2⋅⋅⋅I− Interactions in a Metal–Organic Framework: Iodine Capture and Sensing
MDS model of guest diffusion in channel A of 1 · Model · NVT ensemble with Nose thermostat, random initial velocities, 1.0 fs time step, 2.0 ps relaxation time, 4 ns total simulation; first 2 ns equilibration and following 2 ns statistical analysis; Ewald electrostatics and van der Waals, buffer widths 0.5 A.
2017 · Two-dimensional metal-organic frameworks with high thermoelectric efficiency through metal ion selection
Pt3(HITP)2 monolayer computational model · Model · Rectangular 2x2 unit cell; 10 replicas; constant energy dynamics for 3.2 ns after equilibration at 300 K; sheet-to-sheet spacing 0.3 nm.
2016 · Proton Transport in a Highly Conductive Porous Zirconium-Based Metal-Organic Framework: Molecular Insight
fully hydrated UiO-66(Zr)-(CO2H)2 aMS-EVB3 model system · Model · NVE ensemble at 300, 350, 400 and 450 K; one cubic unit cell; 80 H2O per unit cell; one excess proton.
2015 · Confinement of single polysilane chains in coordination nanospaces
1a-PMPrS powder composite, 30 wt percent PMPrS · Powder · Initial structure based on X-ray structure; quench dynamics at 493 K, then MD at 293 K for 1000 ps under NVT.
2015 · Confinement of single polysilane chains in coordination nanospaces
1b-PMPrS powder composite, 30 wt percent PMPrS · Powder · Initial structure based on X-ray structure; quench dynamics at 493 K, then MD at 293 K for 1000 ps under NVT.
2015 · Thin film thermoelectric metal-organic framework with high seebeck coefficient and low thermal conductivity
TCNQ@Cu3(BTC)2 computational model · Model · DFT-relaxed supercells, anharmonic covalent bonds, Lennard-Jones and Coulomb interactions; thermalised to 300 K; 2x2x2 supercells; 5-10 replicas run for 1 ns.
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
DMF@MFU-4 MD model · Model · Thermally equilibrated cells poled with 1.0 eV A^-1 electric field along c at 298 K for 20 ps, then relaxation sampled for 100 ps; DMF charges from COMPASS, MFU-4 charges from CASTEP/PBE.
No mapped measurement matches these filters.
These are the exact source-preserving method strings consolidated by this technique group.
| Raw method label | Mapped measurements |
|---|---|
| Axial water diffusion coefficient Dz from MD mean-square displacement slope | 18 |
| MD water density during M-HAB equilibration | 6 |
| AIMD with CP2K plus pre-equilibrated GROMACS MD | 4 |
| MD water-box setup table | 4 |
| MOF tube geometry used in MD model | 4 |
| all-atom molecular dynamics | 4 |
| MD-derived pressure-versus-volume equation of state | 3 |
| PHONOPY phonon spectrum and AIMD thermal-stability simulation | 3 |
| Molecular dynamics simulation, Materials Studio v4.4, Universal Force Field/Forcite | 2 |
| NVT molecular dynamics of packed supercell | 2 |
| constant-potential MD capacitance calculation | 2 |
| constant-potential MD charging dynamics | 2 |
| MD using GROMACS 4.6.6/UFF/EQeq followed by DFT in CASTEP PBE-GGA | 1 |
| Molecular dynamics simulation in Forcite module after GCMC loading and universal-forcefield geometry optimisation. | 1 |
| Flexible molecular dynamics using LAMMPS, UFF, Lennard-Jones and Coulomb potentials, QEq framework charges, and Gaussian09-derived linker charges. | 1 |
| aMS-EVB3 molecular dynamics with DL-POLY-2, aSPC/Fw water and flexible MOF force field | 1 |
| molecular dynamics (MD) simulation | 1 |
| Classical molecular dynamics with empirical potential and Green-Kubo thermal-conductivity calculation in LAMMPS. | 1 |
| AIMD simulations in the NVT ensemble | 1 |
| Force-field MD using QuickFF-derived force fields and Yaff | 1 |
| MD-derived P(V) equation of state for Zn(NDIDP)-CH3 | 1 |
| pGFN-FF, GCMC/MD and energy decomposition | 1 |
| Bulk [BMIM][NTf2] molecular dynamics reference | 1 |
| LAMMPS molecular dynamics with UFF4MOF for MOF, literature IL force field, direct drift-velocity conductivity analysis | 1 |
| MD snapshot and density-distribution analysis | 1 |
| Molecular dynamics with Green-Kubo heat-flux autocorrelation; CVFF/AMBER parameterisation | 1 |
| molecular dynamics with AMBER16/AmberTools and GAFF2/RESP parameters | 1 |
| steered MD, umbrella sampling and WHAM PMF analysis | 1 |
| Classical molecular dynamics in LAMMPS using UFF and Lennard-Jones nonbonded interactions | 1 |
| slow-growth AIMD explicit solvation | 1 |
| Bulk SPC/E water diffusion coefficient from MD | 1 |
| Aggregate comparison of MD diffusion coefficients | 1 |
| Water-water hydrogen-bond counting from MD geometrical criteria | 1 |
| Molecular dynamics in LAMMPS; VMD/ASE setup; UFF for MOF atoms; SPC/E water; P3M electrostatics; SHAKE water constraints; Nose-Hoover thermostat; LJ/Coulomb interactions with 10 Angstrom cut-off. | 1 |
| Kernel density and radial density profiles from MD water coordinates | 1 |
| NVT molecular dynamics/RDF in LAMMPS | 1 |
| Marcus electron-transfer/polaron hopping model; two-state electronic coupling; molecular dynamics | 1 |
| non-equilibrium molecular dynamics using LAMMPS and COMPASS force field | 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 |
| Force-field molecular dynamics electrical poling/depolarisation simulations using UFF in GULP V4.0 | 1 |
| MD ion distribution, RDF, coordination and PMF analysis | 1 |
| constant-potential molecular dynamics with customised GROMACS | 1 |
| MD-derived in-pore ionic conductivity | 1 |
| Constant-potential molecular dynamics (CPM-MD) in customised GROMACS | 1 |
| MD number-density, radial-density and charge-density analysis | 1 |
| classical molecular dynamics with LAMMPS and UFF4MOF | 1 |
| PM6 direct semiempirical molecular-orbital Born-Oppenheimer MD plus imaginary-time electron/hole propagation | 1 |