Nonequilibrium Solvent Polarization Effects in Real-Time Electronic Dynamics of Solute Molecules Subject to Time-Dependent Electric Fields: A New Feature of the Polarizable Continuum Model

[Image: see text] We develop an extension of the time-dependent equation-of-motion formulation of the polarizable continuum model (EOM-TDPCM) to introduce nonequilibrium cavity field effects in quantum mechanical calculations of solvated molecules subject to time-dependent electric fields. This meth...

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Detalles Bibliográficos
Autores principales: Gil, Gabriel, Pipolo, Silvio, Delgado, Alain, Rozzi, Carlo Andrea, Corni, Stefano
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6581418/
https://www.ncbi.nlm.nih.gov/pubmed/30860829
http://dx.doi.org/10.1021/acs.jctc.9b00010

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6581418/
https://www.ncbi.nlm.nih.gov/pubmed/30860829
http://dx.doi.org/10.1021/acs.jctc.9b00010

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