Computational Modelling — Epitaxial Self-Assembly of Interfaces of 2D Metal-Organic Frameworks for Electroanalytical Detection of Neurotransmitters

4 measurement groups · 18 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Ni3(HHTP)2 {001} computational slab · Model

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DA hydrogen bond ammonium count on ni_hhtp_001	2	—	—	Table Exact Reported	65 · Computational Methods · Table S3
DA hydrogen bond catechol count on ni_hhtp_001	1	—	—	Table Exact Reported	65 · Computational Methods · Table S3
DA pi pi stacking count on ni_hhtp_001	4	—	—	Table Exact Reported	65 · Computational Methods · Table S3
DOPAC metal coordination acetate count on ni_hhtp_001	4	—	—	Table Exact Reported	65 · Computational Methods · Table S4
DOPAC pi pi stacking count on ni_hhtp_001	4	—	—	Table Exact Reported	65 · Computational Methods · Table S4

Co3(HHTP)2 {001} computational slab · Model

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DA hydrogen bond ammonium count on co_hhtp_001	1	—	—	Table Exact Reported	65 · Computational Methods · Table S5
DA pi pi stacking count on co_hhtp_001	2	—	—	Table Exact Reported	65 · Computational Methods · Table S5
DOPAC metal coordination acetate count on co_hhtp_001	3	—	—	Table Exact Reported	66 · Computational Methods · Table S6

Co3(HHTP)2 {100} computational slab · Model

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DA hydrogen bond both count on co_hhtp_100	2	—	—	Table Exact Reported	65 · Computational Methods · Table S5
DA hydrogen bond catechol count on co_hhtp_100	1	—	—	Table Exact Reported	65 · Computational Methods · Table S5
DA hydrogen bond ammonium count on co_hhtp_100	9	—	—	Table Exact Reported	65 · Computational Methods · Table S5
DOPAC hydrogen bond acetate count on co_hhtp_100	7	—	—	Table Exact Reported	66 · Computational Methods · Table S6
DOPAC metal coordination acetate count on co_hhtp_100	1	—	—	Table Exact Reported	66 · Computational Methods · Table S6

Ni3(HHTP)2 {100} computational slab · Model

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
DA hydrogen bond ammonium count on ni_hhtp_100	4	—	—	Table Exact Reported	65 · Computational Methods · Table S3
DA hydrogen bond both count on ni_hhtp_100	2	—	—	Table Exact Reported	65 · Computational Methods · Table S3
DOPAC hydrogen bond acetate count on ni_hhtp_100	2	—	—	Table Exact Reported	65 · Computational Methods · Table S4
DOPAC hydrogen bond catechol count on ni_hhtp_100	2	—	—	Table Exact Reported	65 · Computational Methods · Table S4
DOPAC metal coordination acetate count on ni_hhtp_100	2	—	—	Table Exact Reported	65 · Computational Methods · Table S4