Toward Accurate Solvation Free Energy Calculation with the Reference Interaction Site Model Self-Consistent Field: Introduction of a New Bridge Function-Reference-Cited by-同舟云学术

Toward Accurate Solvation Free Energy Calculation with the Reference Interaction Site Model Self-Consistent Field: Introduction of a New Bridge Function

Published:2018-04-30 Issue:6 Volume:14 Page:3272-3278
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Yokogawa D.¹²^ORCID

Affiliation:

1. Department of Chemistry, Graduate School of Science, Nagoya University, Chikusa, Nagoya 464-8602, Japan

2. Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya UniversityChikusa, Nagoya 464-8602, Japan

Funder

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00314

Reference42 articles.

1. Optimized Cluster Expansions for Classical Fluids. II. Theory of Molecular Liquids

2. An extended rism equation for molecular polar fluids

3. A hybrid approach for the solvent effect on the electronic structure of a solute based on the RISM and Hartree-Fock equations

4. Analytical energy gradient for the reference interaction site model multiconfigurational self‐consistent‐field method: Application to 1,2‐difluoroethylene in aqueous solution

5. New generation of the reference interaction site model self-consistent field method: Introduction of spatial electron density distribution to the solvation theory

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