Molecular Modeling Methods

This course provides an introduction to computational chemistry and molecular simulation, which are essential components of modern science and engineering, as they offer both mechanistic insights into observed phenomena and predictions of thermodynamic and kinetic properties. Through the pedagogical treatment of essential background, basic algorithmic implementation, and applications, students will develop the knowledge necessary to follow, appreciate, and devise computational 'experiments'. Topics of emphasis include an introduction to statistical mechanics, Monte Carlo sampling, molecular dynamics, and quantum chemical solution methods.