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Presentation . 2020
License: CC BY
Data sources: Datacite
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ZENODO
Other literature type . 2020
License: CC BY
Data sources: ZENODO
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ZENODO
Presentation . 2020
License: CC BY
Data sources: Datacite
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Claim

Capturing non-local through-bond effects when fragmenting molecules for QC torsion scans

descriptionPublicationkeyboard_double_arrow_right Presentation , Other literature type 27 Apr 2020 English Publisher:Zenodo
Authors: Stern, Chaya;

doi: 10.5281/zenodo.3771980 , 10.5281/zenodo.3771979

Capturing non-local through-bond effects when fragmenting molecules for QC torsion scans

Abstract

This presentation was a part of the Open Force Field Virtual Meeting 2020. Abstract: Wiberg bond orders (WBO) are sensitive to remote substituents and can be used as a surrogate for torsion energy barrier heights. Here we use WBOs to assess the robustness of fragmentation schemes and identify conjugated bond sets.

Related Organizations
Keywords

quantum chemistry, fragmentation, force fields, wiberg bond order, Open Force Field Initiative, torsions

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selected citations
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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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