62 citations · 185 across the 11 of their papers we have counts for
10 papers
Hydration of Kr(aq) in dilute and concentrated solutions
M. I. Chaudhari, D. Sabo, L. R. Pratt +1
Molecular dynamics simulations of water with both multi-Kr and single Kr atomic solutes are carried out to implement quasi-chemical theory evaluation of the hydration free energy o…
Case study of Rb+(aq), quasi-chemical theory of ion hydration, and the no split occupancies rule
D. Sabo, D. Jiao, S. Varma +2
Quasi-chemical theory applied to ion hydration combines statistical mechanical theory, electronic structure calculations, and molecular simulation, disciplines which are individual…
Taming the rugged landscape: production, reordering, and stabilization of selected cluster inherent structures in the X_(13-n)Y_n system
Dubravko Sabo, J. D. Doll, David L. Freeman
We present studies of the potential energy landscape of selected binary Lennard-Jones thirteen atom clusters. The effect of adding selected impurity atoms to a homogeneous cluster…
Phase changes in selected Lennard-Jones X_{13-n}Y_n clusters
Dubravko Sabo, Cristian Predescu, J. D. Doll +1
Detailed studies of the thermodynamic properties of selected binary Lennard-Jones clusters of the type X_{13-n}Y_n (where n=1,2,3) are presented. The total energy, heat capacity an…
Heat capacity estimators for random series path-integral methods by finite-difference schemes
Cristian Predescu, Dubravko Sabo, J. D. Doll +1
Previous heat capacity estimators used in path integral simulations either have large variances that grow to infinity with the number of path variables or require the evaluation of…
Numerical implementation of some reweighted path integral methods
Cristian Predescu, Dubravko Sabo, J. D. Doll
The reweighted random series techniques provide finite-dimensional approximations to the quantum density matrix of a physical system that have fast asymptotic convergence. We study…