TITLE

A quantum model for water: Equilibrium and dynamical properties

AUTHOR(S)
Lobaugh, J.; Voth, Gregory A.
PUB. DATE
February 1997
SOURCE
Journal of Chemical Physics;2/8/1997, Vol. 106 Issue 6, p2400
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Discusses the application of path integral molecular dynamics and centroid molecular dynamics to study and modify an empirical flexible model for water called the simple point charge/flexible model. Calculation of the quantum structural, thermodynamic and dynamical properties; Use of centroid molecular dynamics to calculate single molecule time correlation functions.
ACCESSION #
4163242

 

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