Computational Study on the Relative Acidity of Acetic Acid by the QM/MM Method Combined with the Theory of Energy Representation-Reference-Cited by-同舟云学术

Computational Study on the Relative Acidity of Acetic Acid by the QM/MM Method Combined with the Theory of Energy Representation

Published:2007-01-01 Issue:3 Volume:111 Page:581-588
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Hori Takumi¹,Takahashi Hideaki¹,Furukawa Shin-ichi¹,Nakano Masayoshi¹,Yang Weitao¹

Affiliation:

1. Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Machikaneyama-cho 1-3, Toyonaka, Osaka 560-8531, Japan, and Department of Chemistry, Duke University, Durham, North Carolina 27708

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/jp066334d

Reference75 articles.

1. Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules

2. Irregular Order in Basicities of Methylamines in Aqueous Solution: A RISM-SCF Study

3. The solvent effect on the acidities of haloacetic acids in aqueous solution. A RISM-SCF study

4. Theoretical study for the basicities of methylamines in aqueous solution: A RISM-SCF calculation of solvation thermodynamics

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