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Evaluating excited state atomic polarizabilities of chromophores

Ground and excited state dipoles and polarizabilities of the chromophores N-methyl-6-oxyquinolinium betaine (MQ) and coumarin 153 (C153) in solution have been evaluated using time-dependent density functional theory (TD-DFT). A method for determining the atomic polarizabilities has been developed; t...

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Detalhes bibliográficos
Publicado no:Phys Chem Chem Phys
Main Authors: Heid, Esther, Hunt, Patricia A., Schröder, Christian
Formato: Artigo
Idioma:Inglês
Publicado em: Royal Society of Chemistry 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5885803/
https://ncbi.nlm.nih.gov/pubmed/29542743
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7cp08549d
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