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Vertical Electronic Excitations in Solution with the EOM-CCSD Method Combined with a Polarizable Explicit/Implicit Solvent Model
The accurate calculation of electronic transition energies and properties of isolated chromophores is not sufficient to provide a realistic simulation of their excited states in solution. In fact, the solvent influences the solute geometry, electronic structure, and response to external fields. Ther...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4618298/ https://ncbi.nlm.nih.gov/pubmed/26504458 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct4003288 |
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