Structure of an Accurate ab Initio Model of the Aqueous Na+ Ion at High Temperatures
Author:
Affiliation:
1. Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp8057405
Reference42 articles.
1. Quantum‐mechanical calculations of solvation free energies. A combinedabinitiopseudopotential free‐energy perturbation approach
2. Ab Initio Free Energy Perturbation Calculations of Solvation Free Energy Using the Frozen Density Functional Approach
3. Ab Initio Frozen Density Functional Calculations of Proton Transfer Reactions in Solution
4. Monte Carlo simulations of water clusters on a parallel computer using an ab initio potential
5. Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin
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