ETS‐NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water
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DOI: 10.1002/jcc.24856
Abstract: The partitioning of the reaction force based on the extended‐transition‐state natural orbital for chemical valence (ETS‐NOCV) scheme has been proposed. This approach, together with the analysis of reaction electronic flux (REF), has been applied in… read more here.
Keywords: reaction force; ets nocv; hcn cnh; cnh isomerization ... See more keywords
Generalization of ETS-NOCV and ALMO-COVP Energy Decomposition Analysis to Connect Any Two Electronic States and Comparative Assessment.
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DOI: 10.1021/acs.jctc.2c00901
Abstract: Energy decomposition analysis (EDA) is a useful tool for obtaining chemically meaningful insights into molecular interactions. The extended transition-state method with natural orbitals for chemical valence (ETS-NOCV) and the absolutely localized molecular orbital-based method with… read more here.
Keywords: ets nocv; decomposition analysis; almo covp; energy decomposition ... See more keywords
Nature of Beryllium, Magnesium, and Zinc Bonds in Carbene⋯MX2 (M = Be, Mg, Zn; X = H, Br) Dimers Revealed by the IQA, ETS-NOCV and LED Methods
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DOI: 10.3390/ijms232314668
Abstract: The nature of beryllium–, magnesium– and zinc–carbene bonds in the cyclopropenylidene⋯MX2 (M = Be, Mg, Zn; X = H, Br) and imidazol-2-ylidene⋯MBr2 dimers is investigated by the joint use of the topological QTAIM-based IQA decomposition… read more here.
Keywords: ets nocv; zinc; nature beryllium; beryllium magnesium ... See more keywords