The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of &#960;-&#960; interactions by water.

Sirianni, Dominic A; Zhu, Xiao; Sitkoff, Doree F; Cheney, Daniel L; Sherrill, C David

The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π-π interactions by water.

Sirianni, Dominic A; Zhu, Xiao; Sitkoff, Doree F; Cheney, Daniel L; Sherrill, C David.

Afiliación

Sirianni DA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
Zhu X; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA.
Sitkoff DF; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA.
Cheney DL; Molecular Structure and Design, Bristol Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, USA.
Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.

J Chem Phys ; 156(19): 194306, 2022 May 21.

Article en En | MEDLINE | ID: mdl-35597646