Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects

[Image: see text] We present a computational study of polarizabilities and hyperpolarizabilities of organic molecules in aqueous solutions, focusing on solute–water interactions and the way they affect a molecule’s linear and non-linear electric response properties. We employ a polarizable quantum m...

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Detalles Bibliográficos
Autores principales: Marrazzini, Gioia, Giovannini, Tommaso, Egidi, Franco, Cappelli, Chiara
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8015238/
https://www.ncbi.nlm.nih.gov/pubmed/33058671
http://dx.doi.org/10.1021/acs.jctc.0c00674

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8015238/
https://www.ncbi.nlm.nih.gov/pubmed/33058671
http://dx.doi.org/10.1021/acs.jctc.0c00674

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