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Dataset . 2022
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Claim

Data for Functional Group Pair Distance Based Descriptor for Isomerisation in Porous Molecular Framework Materials

Research datakeyboard_double_arrow_right Dataset 14 Jul 2022Publisher:Zenodo
Authors: Nurhuda, Maryam; Hafidh, Yusuf; C Perry, Carole; Addicoat, Matthew;

doi: 10.5281/zenodo.6861942 , 10.5281/zenodo.6834187 , 10.5281/zenodo.6861941 , 10.5281/zenodo.6834186

Data for Functional Group Pair Distance Based Descriptor for Isomerisation in Porous Molecular Framework Materials

Abstract

This is a dataset of isomer structure files for pore topology: Tri2Di3, Tri4Di6, Tri4-2Di6,Tri6Di9, Tet2Di4, Tet3Di3, Tet4-4Di8, Tet5Di10, and Tet6Di12. All.tar.bz2 contains all pore topologies, the total disk space after unzipping the bundle is 1.8 Gb. The total disk space for pore Tet6Di12 alone is 1.5Gb. The base structure of all pore topologies are constructed using a metal node of radius ~5 (represented by a Zirconium atom) and a benzene linker, while the functional group is represented by a Nitrogen atom.

Related Organizations
Keywords

Isomer Enumeration, Group Theory, Metal Organic Framework, Molecular Cage

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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