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Estimating and modeling charge transfer from the SAPT induction energy
Recent studies using quantum mechanics energy decomposition methods, e.g. SAPT and ALMO, have revealed that the charge transfer energy may play an important role in short ranged inter-molecular interactions, and have a different distance dependence comparing with the polarization energy. However, th...
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| Udgivet i: | J Comput Chem |
|---|---|
| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2017
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5657518/ https://ncbi.nlm.nih.gov/pubmed/28766729 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24864 |
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