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

被引：3
|
作者：
Ananyev, Ivan, V [1 ]
Fershtat, Leonid L. [1 ]
机构：
[1] Russian Acad Sci, ND Zelinsky Inst Organ Chem, Moscow 119991, Russia
来源：
MENDELEEV COMMUNICATIONS | 2023年 / 33卷 / 06期
关键词：
electron density; QTAIM; topological analysis; promolecule; CORRELATED MOLECULAR CALCULATIONS; ENZYME-SUBSTRATE COMPLEXES; ACCURATE DIFFRACTION DATA; GAUSSIAN-BASIS SETS; POPULATION ANALYSIS; QUANTUM TOPOLOGY; CHARGE; ATOM; REFINEMENTS; DATABASE;
D O I：
10.1016/j.mencom.2023.10.022
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
引用
收藏
页码：806 / 808
页数：3
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