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Quantum mechanical force field for water with explicit electronic polarization

A quantum mechanical force field (QMFF) for water is described. Unlike traditional approaches that use quantum mechanical results and experimental data to parameterize empirical potential energy functions, the present QMFF uses a quantum mechanical framework to represent intramolecular and intermole...

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Detaylı Bibliyografya
Asıl Yazarlar: Han, Jaebeom, Mazack, Michael J. M., Zhang, Peng, Truhlar, Donald G., Gao, Jiali
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: AIP Publishing LLC 2013
Konular:
Online Erişim:https://ncbi.nlm.nih.gov/pmc/articles/PMC3747793/
https://ncbi.nlm.nih.gov/pubmed/23927266
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4816280
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