Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis To cite this version: Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis. Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 10.1021/acs.jctc.0c00729. hal-02989427 HAL Id: hal-02989427 https://hal.archives-ouvertes.fr/hal-02989427 Submitted on 5 Nov 2020 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. Tackling solvent effects by coupling electronic and molecular Density Functional Theory , Guillaume Jeanmairet,⇤ † Maximilien Levesque,¶ and Daniel Borgis¶ Sorbonne Université, CNRS, Physico-Chimie des Électrolytes et Nanosystèmes † Interfaciaux, PHENIX, F-75005 Paris, France. Réseau sur le Stockage Électrochimique de l’Énergie (RS2E), FR CNRS 3459, 80039 ‡ Amiens Cedex, France PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne ¶ Université, CNRS, 75005 Paris, France Maison de la Simulation, CEA, CNRS, Université Paris-Sud, UVSQ, Université Paris- § Saclay, 91191 Gif-sur-Yvette, France E-mail:
[email protected] Abstract Solvation effects can have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglect- ing the role of the solvent or using continuum solvent model ignoring its molecular nature.