Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide Salt on the Deprotonation of Formic Acid in Aqueous Solution
Author:
Affiliation:
1. Department of Chemistry, University of Helsinki, P.O. Box 55, Helsinki FIN-00014, Finland
Funder
Suomen Akatemia
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.9b04618
Reference50 articles.
1. ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures
2. Dissociation Mechanism of Acetic Acid in Water
3. Deprotonation of Solvated Formic Acid: Car−Parrinello and Metadynamics Simulations
4. Mechanistic Insights into the Dissociation and Decomposition of Carbonic Acid in Water via the Hydroxide Route: An Ab Initio Metadynamics Study
5. Molecular dynamics simulations predict an accelerated dissociation of H2CO3 at the air–water interface
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