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Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential

The equations defining the variational explicit polarization (X-Pol) potential introduced in earlier work are modified in the present work so that multipole point charge distributions are used instead of Mulliken charges to polarize the monomers that comprise the system. In addition, when computing...

詳細記述

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書誌詳細
主要な著者: Leverentz, Hannah R., Gao, Jiali, Truhlar, Donald G.
フォーマット: Artigo
言語:Inglês
出版事項: 2011
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC3594833/
https://ncbi.nlm.nih.gov/pubmed/23493545
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-011-0889-9
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