Molecular Modeling and Simulation

(3 Credit Hours) · Undergraduate

An introduction to the theory, methods, and applications of molecular modeling and simulation as applied to contemporary research in chemistry, chemical engineering, physics, and biology. Topics include elementary statistical mechanics and ensemble theory, classical force fields, Monte Carlo, molecular dynamics, quantum mechanical simulations, free energy calculation, and simulation of thermodynamic and transport properties. Application areas include simple and complex fluids as well as solids.