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Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations
We evaluate embedding potentials, obtained via various methods, used for polarizable embedding computations of excitation energies of para‐nitroaniline in water and organic solvents as well as of the green fluorescent protein. We found that isotropic polarizabilities derived from DFTD3 dispersion co...
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| Publicado no: | J Comput Chem |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley and Sons Inc.
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5094558/ https://ncbi.nlm.nih.gov/pubmed/27317509 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24425 |
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