Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory-Reference-Cited by-同舟云学术

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Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory

Published:2020-09-07 Issue:11 Volume:16 Page:7123-7134
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jeanmairet Guillaume¹²^ORCID,Levesque Maximilien³⁴^ORCID,Borgis Daniel³⁵^ORCID

Affiliation:

1. Sorbonne Université, CNRS, Physico-Chimie des Électrolytes et Nanosystèmes, Interfaciaux, PHENIX, F-75005 Paris, France

2. Réseau sur le Stockage Électrochimique de l’Énergie (RS2E), FR CNRS 3459, 80039 Amiens Cedex, France

3. PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne, Université, CNRS, 75005 Paris, France

4. Aqemia, 75006 Paris, France

5. Maison de la Simulation, CEA, CNRS, Université Paris-Sud, UVSQ, Université Paris-Saclay, 91191 Gif-sur-Yvette, France

Funder

Agence Nationale de la Recherche

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00729

Reference91 articles.

1. 55. Mechanism of substitution at a saturated carbon atom. Part IV. A discussion of constitutional and solvent effects on the mechanism, kinetics, velocity, and orientation of substitution

2. How a Solvent Molecule Affects Competing Elimination and Substitution Dynamics. Insight into Mechanism Evolution with Increased Solvation

3. Development, applications and challenges of ReaxFF reactive force field in molecular simulations

4. The ReaxFF reactive force-field: development, applications and future directions

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2. Coupling molecular density functional theory with converged selected configuration interaction methods to study excited states in aqueous solution;The Journal of Chemical Physics;2024-07-03

3. Predicting Solvation Free Energies from the Minnesota Solvation Database Using Classical Density Functional Theory Based on the PC-SAFT Equation of State;The Journal of Physical Chemistry B;2024-04-05

4. Solvent effects in anion recognition;Nature Reviews Chemistry;2024-03-06

5. Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids;The Journal of Chemical Physics;2024-02-07

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