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Peer-Reviewed Publication
J Chem Theory Comput2020;16(11):7123-7134.November 10, 2020Journal Article

Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory.

Guillaume Jeanmairet1,2, Maximilien Levesque3,4, Daniel Borgis3,5
1Sorbonne Université, CNRS, Physico-Chimie des Électrolytes et Nanosystèmes, Interfaciaux, PHENIX, F-75005 Paris, France.
2Réseau sur le Stockage Électrochimique de l'Énergie (RS2E), FR CNRS 3459, 80039 Amiens Cedex, France.
3PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne, Université, CNRS, 75005 Paris, France.
4Aqemia, 75006 Paris, France.
5Maison de la Simulation, CEA, CNRS, Université Paris-Sud, UVSQ, Université Paris-Saclay, 91191 Gif-sur-Yvette, France.
PubMed DOI

Abstract

Solvation effects can have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its molecular nature. We propose a new method coupling a quantum description of the solute using electronic density functional theory with a classical grand-canonica…

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