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Accurate yet Feasible Computations of Resonance Raman Spectra for Metal Complexes in Solution: [Ru(bpy)(3)](2+) as a Case Study

Herein we present a new and promising approach for the high-resolution modeling of vibrational Resonance Raman spectra of metal complexes in solution. The model explicitly includes Duschinsky couplings, solvent effects, and anharmonic corrections in a computational tool able to treat large molecular...

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Detalhes bibliográficos
Publicado no:Dalton Trans
Main Authors: Baiardi, Alberto, Latouche, Camille, Bloino, Julien, Barone, Vincenzo
Formato: Artigo
Idioma:Inglês
Publicado em: 2014
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4627507/
https://ncbi.nlm.nih.gov/pubmed/25207752
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c4dt02151g
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