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Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations
Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential wh...
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| Udgivet i: | J Chem Phys |
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| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
AIP Publishing LLC
2015
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4691249/ https://ncbi.nlm.nih.gov/pubmed/26696050 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4937166 |
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