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WIREs Comput Mol Sci

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Generalized Kohn‐Sham energy decomposition analysis and its applications

Advanced Review

Peifeng Su, Zhen Tang, Wei Wu

Published Online: Jan 13 2020

DOI: 10.1002/wcms.1460

Full article on Wiley Online Library: HTML PDF

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Abstract Energy decomposition analysis (EDA) methods bridge the gap between electronic structure calculations and conceptual interpretations of molecular interactions. The recently developed generalized Kohn‐Sham EDA (GKS‐EDA) can be used to examine various molecular interactions with restricted, restricted open‐shell or unrestricted Kohn‐Sham orbitals. It supports different density functional theory functionals, including LDA, GGA, hybrid, double hybrid, range‐separated, and dispersion‐corrected density functionals. GKS‐EDA can be also efficiently applied for intermolecular interactions in solutions and intramolecular interactions when used in combination with an implicit solvation model and appropriate fragmentation method. GKS‐EDA helps us not only to understand but also to predict the structures and properties of various interacting systems within a unified approach. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Molecular and Statistical Mechanics > Molecular Interactions Electronic Structure Theory > Density Functional Theory Structure and Mechanism > Molecular Structures

The GKS‐EDA results at the BP86‐D3/def‐SVP level for MnCO bonds in three manganese metal carbonyl compounds, [1], [2], and [3]

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The GKS‐EDA results at the M06‐2X/aug‐cc‐pVDZ level for two types of halogen bonds: (a) ClF⋯H₂S and (b) Br₂⋯H₂O, in solvated environments

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The GKS‐EDA results at the ωB97X‐D/CPCM/UAHF/6‐31+G* level for intramolecular H‐bonds in solution: (a) intramolecular RAHB in malonaldehyde; (b) intramolecular H‐bond between His96 and Pro53 in the copper protein azurin

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The noncovalent interaction (NCI)‐plots and GKS‐EDA results at the M06‐2X/aug‐cc‐pVDZ level for multiple H‐bonds in tryptamine‐water complex and tryptamine cation‐water complex. (a) The geometry of tryptamine‐water complex; (b) NCI‐plots and GKS‐EDA results of tryptamine‐water complex; (c) NCI‐plots and GKS‐EDA results of tryptamine cation‐water complex

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The LMO‐EDA results at the MP2/aug‐cc‐pVDZ level for MH⋯Y H‐bonds between metal carbonyl hydrides (M = Mn, Fe, and Co) and chalcogen H‐bond acceptors (Y = O, S, and Se)

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The GKS‐EDA results of the Cu⋯S(Met) ligand interactions in the model molecule for the active site of type‐1 copper protein azurin (PDB 1e5y)

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The polarization term in the GKS‐EDA results at the BP86‐D3/SDD/def‐TZVP level and Judd‐Ofelt intensity parameter Ω₂ for the three Eu(III) complexes: (a) Eu(Tp)₃, (b) Eu(phen)(Tp)₂(Cl), (c) Eu(phen)(Tp)(Cl)₂

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