Chemistry Faculty - Gustavo Lopez

Our research centers on the development, implementation, and codification of computational statistical thermodynamic models that permit the molecular description of systems in condensed phase. These models are based on classical and quantum mechanical formalisms, i.e. path integral and parallel tempering Monte Carlo on various ensembles. Some of the systems that are being considered are atomic and molecular nanostructures, polymeric materials, bulk and confined fluids, model peptides, and Langmuir monolayers.

Representative Publications:

An efficient algorithm in the grand canonical ensemble: constructing adsorption isotherms. Boodoosingh, Glenda L.; López, Gustavo E.. Department of Chemistry, University of Puerto Rico, Mayagüez, P. R. Molecular Simulation (2002), 28(3), 273-285.

Quantum effects in the solid-liquid phase diagram of Ne13 and (para-H2)13. López, Gustavo E.. Department of Chemistry, University of Puerto Rico at Mayagüez, P. R. Journal of Chemical Physics (2002), 117(5), 2225-2231.

Fourier path integral Monte Carlo study of a two-dimensional model quantum monolayer. Ortiz, Vanessa; López, Gustavo E.. Department of Chemistry, University of Puerto Rico, Mayagüez, P. R. Molecular Physics (2002), 100(7), 1003-1009.

Solid-liquid phase diagram of the water octamer. Ocasio, Mayra; López, Gustavo E.. Department of Chemistry, University of Puerto Rico at Mayaguez, P.R. USA. Chemical Physics Letters (2002), 356(1,2), 168-174.

Computational study of order-disorder transitions in alloy clusters using the isothermal-isobaric ensemble. Vicens, Marie C.; López, Gustavo E.. Department of Chemistry, University of Puerto Rico at Mayaguez, P. R. Physical Review A: Atomic, Molecular, and Optical Physics (2000), 62(3), 033203/1-033203/6.