Materials property simulation
Our interests in property prediction and simulation for molecules and molecular clusters occasionally manifests itself in studies focused on solid and liquid materials, such as the papers below:
(1) J. Kritzer*, A. Deaconescu*, J. de la Parra Jr.*, D. Coluccio*, S. Mikhail* and R.Q. Topper, Benchmarking potential energy models against bulk properties for simulations of bismuth clusters, Internet Journal of Chemistry 3, 12 (2000). 2000_KritzerBipotentialsIJCFINAL2
(2) R.Q. Topper and D.L. Freeman, Monte Carlo studies of the orientational order-disorder phase transition in solid ammonium chloride, Los Alamos Chemical Physics Preprint Database, #9403002 (1994).
* = undergraduate student researcher
Supplementary Materials for (1):