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Assessment of electron propagator methods for the simulation of vibrationally-resolved valence and core photoionization spectra

The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Due to the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable r...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Baiardi, A., Paoloni, L., Barone, V., Zakrzewski, V.G., Ortiz, J.V.
Formato: Artigo
Idioma:Inglês
Publicado em: 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5732571/
https://ncbi.nlm.nih.gov/pubmed/28521087
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00958
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