Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol-Reference-Cited by-同舟云学术

Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol

Published:2020-06-22 Issue:8 Volume:16 Page:5139-5149
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rossi Kevin¹,Jurásková Veronika²,Wischert Raphael³,Garel Laurent⁴,Corminbœuf Clémence²⁵^ORCID,Ceriotti Michele¹⁵^ORCID

Affiliation:

1. Laboratory of Computational Science and Modeling (COSMO), Institute of Materials, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne 1015, Switzerland

2. Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne 1015, Switzerland

3. Eco-Efficient Products and Processes Laboratory, Solvay, RIC Shanghai, Shanghai 201108, China

4. Aroma Performance Laboratory, Solvay, RIC Lyon, 69190 Saint-Fons, France

5. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

Funder

Solvay

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00362

Reference83 articles.

1. Acidity constants from DFT-based molecular dynamics simulations

2. Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation

3. Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics