A quantum model for water: Equilibrium and dynamical properties

Lobaugh, J.; Voth, Gregory A.
February 1997
Journal of Chemical Physics;2/8/1997, Vol. 106 Issue 6, p2400
Academic Journal
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.


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