Issue 16, 2020

Molecular spectroscopy of aqueous solutions: a theoretical perspective

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.

Graphical abstract: Molecular spectroscopy of aqueous solutions: a theoretical perspective

Article information

Article type
Tutorial Review
Submitted
16 Apr 2020
First published
03 Aug 2020
This article is Open Access
Creative Commons BY-NC license

Chem. Soc. Rev., 2020,49, 5664-5677

Molecular spectroscopy of aqueous solutions: a theoretical perspective

T. Giovannini, F. Egidi and C. Cappelli, Chem. Soc. Rev., 2020, 49, 5664 DOI: 10.1039/C9CS00464E

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