New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures-Reference-Cited by-同舟云学术

New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures

Published:2004-07-13 Issue:31 Volume:108 Page:6532-6542
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Thompson Jason D.¹,Cramer Christopher J.¹,Truhlar Donald G.¹

Affiliation:

1. Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp0496295

Reference130 articles.

1. Ben-Naim, A.Solvation Thermodynamics; Plenum: New York, 1987.

2. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

3. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

4. Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models

5. Cramer, C. J.; Truhlar, D. G. InFree Energy Calculations in Rational DrugDesign; Reddy, M. R., Erion, M. D., Eds.; Kluwer Academic/Plenum: New York, 2001; pp 63−95.

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