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Effect of Guest Molecules on the Stacking Configuration of Covalent Organic Frameworks: A Periodic Energy Decomposition Analysis

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2020Embargo end date: 30 Apr 2021Publisher:Zenodo
Authors: Wonanke Dinga, A.D.; Matthew, Addicoat A.;

doi: 10.5281/zenodo.6520172 , 10.5281/zenodo.4058818 , 10.5281/zenodo.4058817

Effect of Guest Molecules on the Stacking Configuration of Covalent Organic Frameworks: A Periodic Energy Decomposition Analysis

Abstract

Raw data for our recent study that explores the effect of guest molecules on the stacking configuration of covalent organic frameworks, wherein COF-1 is used as a case study. The data contains energies, displacement coordinates for all the 6651 sampled points. More details on the study can found in the full version of the paper.

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Keywords

Periodic Energy decomposition analysis, Stacking configuration, Density functional theory, GFN-xTB, Covalent organic frameworks

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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).
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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.
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