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Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers
Within the CHARMM polarizable force field based on the classical Drude oscillator, atomic polarizabilities are derived via fitting to ab initio calculated data on isolated gas phase molecules, with an empirical scaling factor applied to account for differences between the gas and condensed phases. I...
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| Main Authors: | , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2009
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2818097/ https://ncbi.nlm.nih.gov/pubmed/19705172 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-009-0572-4 |
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