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Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory
We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials (ESPs) obtained from quantum mechanical (QM) calculations within the linear response theory. This parallels the conventional approach of fitting atomic charges based on electrostatic potenti...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4912555/ https://ncbi.nlm.nih.gov/pubmed/27305996 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4953558 |
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