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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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Detalles Bibliográficos
Autores principales: Schröder, Heiner, Schwabe, Tobias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5094558/
https://www.ncbi.nlm.nih.gov/pubmed/27317509
http://dx.doi.org/10.1002/jcc.24425