Home / Publications / Why pay more? QTAIM descriptors of non-covalent interactions in S22 from promolecular electron density

Why pay more? QTAIM descriptors of non-covalent interactions in S22 from promolecular electron density

Ivan Vyacheslavovich Ananyev 1
Ivan Vyacheslavovich Ananyev
, 
10.1016/j.mencom.2023.10.022
Published 2023-10-18
Communication , Volume 33, Issue 6, 806-808
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Ananyev I. V., Fershtat L. L. Why pay more? QTAIM descriptors of non-covalent interactions in S22 from promolecular electron density // Mendeleev Communications. 2023. Vol. 33. No. 6. pp. 806-808.
GOST all authors (up to 50) Copy
Ananyev I. V., Fershtat L. L. Why pay more? QTAIM descriptors of non-covalent interactions in S22 from promolecular electron density // Mendeleev Communications. 2023. Vol. 33. No. 6. pp. 806-808.
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TY - JOUR
DO - 10.1016/j.mencom.2023.10.022
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.10.022
TI - Why pay more? QTAIM descriptors of non-covalent interactions in S22 from promolecular electron density
T2 - Mendeleev Communications
AU - Ananyev, Ivan Vyacheslavovich
AU - Fershtat, Leonid Leonidovich
PY - 2023
DA - 2023/10/18
PB - Mendeleev Communications
SP - 806-808
IS - 6
VL - 33
ER -
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@article{2023_Ananyev,
author = {Ivan Vyacheslavovich Ananyev and Leonid Leonidovich Fershtat},
title = {Why pay more? QTAIM descriptors of non-covalent interactions in S22 from promolecular electron density},
journal = {Mendeleev Communications},
year = {2023},
volume = {33},
publisher = {Mendeleev Communications},
month = {Oct},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.10.022},
number = {6},
pages = {806--808},
doi = {10.1016/j.mencom.2023.10.022}
}
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Ananyev, Ivan Vyacheslavovich, and Leonid Leonidovich Fershtat. “Why pay more? QTAIM descriptors of non-covalent interactions in S22 from promolecular electron density.” Mendeleev Communications, vol. 33, no. 6, Oct. 2023, pp. 806-808. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.10.022.

Keywords

electron density
non-covalent interactions.
promolecule
QTAIM
topological analysis

Abstract

Based on the comparative analysis of electron density topological features obtained by different methods for the model set of bimolecular associates it is shown that the simplest promolecule model can be an efficient tool in studies of non-covalent interactions

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