Universal Solvation Models

Gregory D. Hawkins, Tianhai Zhu, Jiabo Li, Candee C. Chambers, David J. Giesen, Daniel A. Liotard, Chris Cramer, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

This chapter presents an overview of the SM5 suite of universal solvation models for computing free energies of solvation in water and nonaqueous solvents. After a general review of the theoretical components of all the SM5 solvation models, we specifically compare the performance of those that have been parameterized for both aqueous and organic solvents. These are called the universal solvation models, and they include models based on semiempirical neglect of diatomic differential overlap molecular orbital theory, density functional theory, and ab initio Hartree-Fock theory, and also a model with implicit electrostatics.

Original languageEnglish (US)
Pages (from-to)201-219
Number of pages19
JournalACS Symposium Series
Volume712
DOIs
StatePublished - Jan 1 1998

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