Computational spectroscopy is an invaluable tool to both accurately reproduce the spectra of molecular systems and provide a rationalization for the underlying physics. However, the inherent difficulty to accurately model systems in aqueous solutions, owing to water's high polarity and ability to form hydrogen bonds, has severely hampered the development of the field. In this tutorial review we present a technique developed and tested in recent years based on a fully atomistic and polarizable classical modeling of water coupled with a quantum mechanical description of the solute. Thanks to its unparalleled accuracy and versatility, this method can change the perspective of computational and experimental chemists alike.

Molecular spectroscopy of aqueous solutions: a theoretical perspective

Giovannini, Tommaso;Egidi, Franco;Cappelli, Chiara
2020

Abstract

Computational spectroscopy is an invaluable tool to both accurately reproduce the spectra of molecular systems and provide a rationalization for the underlying physics. However, the inherent difficulty to accurately model systems in aqueous solutions, owing to water's high polarity and ability to form hydrogen bonds, has severely hampered the development of the field. In this tutorial review we present a technique developed and tested in recent years based on a fully atomistic and polarizable classical modeling of water coupled with a quantum mechanical description of the solute. Thanks to its unparalleled accuracy and versatility, this method can change the perspective of computational and experimental chemists alike.
2020
Settore CHIM/02 - Chimica Fisica
   General Embedding Models for Spectroscopy
   GEMS
   European Commission
   Horizon 2020 Framework Programme
   818064
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/85624
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