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|a 10.1002/jcc.26765
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|a eng
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|a Tang, Zhen
|e verfasserin
|4 aut
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|a XEDA, a fast and multipurpose energy decomposition analysis program
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|c 2021
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 15.11.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 Wiley Periodicals LLC.
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|a A fast and multipurpose energy decomposition analysis (EDA) program, called XEDA, is introduced for quantitative analysis of intermolecular interactions. This program contains a series of variational EDA methods, including LMO-EDA, GKS-EDA and their extensions, to analyze non-covalent interactions and strong chemical bonds in various environments. XEDA is highly efficient with a similar computational scaling of single point energy calculations. Its efficiency and universality are validated by a series of test examples including van der Waals interactions, hydrogen bonds, radical-radical interactions and strong covalent bonds
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|a Journal Article
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|a Song, Yanlin
|e verfasserin
|4 aut
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1 |
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|a Zhang, Shu
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wang, Wei
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Xu, Yuan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wu, Di
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wu, Wei
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Su, Peifeng
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 32 vom: 15. Dez., Seite 2341-2351
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|x 1096-987X
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|g volume:42
|g year:2021
|g number:32
|g day:15
|g month:12
|g pages:2341-2351
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|u http://dx.doi.org/10.1002/jcc.26765
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