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Dipole Preserving and Polarization Consistent Charges
A method for estimating dipole preserving and polarization consistent (DPPC) charges is described, which reproduces exactly the molecular dipole moment as well as the local, atomic hybridization dipoles determined from the corresponding wave function, and can yield accurate molecular polarization. T...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3151328/ https://ncbi.nlm.nih.gov/pubmed/21541954 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21795 |
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