Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers-Reference-Cited by-同舟云学术

Evaluation of the SCF Combination of KS-DFT and 3D-RISM-KH; Solvation Effect on Conformational Equilibria, Tautomerization Energies, and Activation Barriers

Published:2007-02-22 Issue:2 Volume:3 Page:458-476
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Casanova David¹,Gusarov Sergey¹,Kovalenko Andriy¹,Ziegler Tom¹

Affiliation:

1. Departament de Química Inorgànica and Centre de Recerca en Química Teòrica, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain, National Institute for Nanotechnology, National Research Council of Canada, 421 Saskatchewan Drive, Edmonton, Alberta, T6G 2M9, Canada, Department of Mechanical Engineering, University of Alberta, Edmonton, Alberta, T6G 2G8, Canada, and Department of Chemistry, University of Calgary, Calgary, Alberta, T2N 1N4, Canada

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct6001785

Reference107 articles.

1. Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model

2. Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package

3. Chemistry with ADF

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