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CHEM495 - Molecular Dynamics and its Applications

An introduction to Molecular Dynamics and its applications. The fundamentals of statistical mechanics are reviewed and computational tools such as molecular dynamics and Monte Carlo methods are presented. Applications include the study of structural properties of liquids, the diffusion of a solute in a solvent, the dynamics of proton transfer, and the calculation of rate constants. These topics will be exemplified using computer simulations as problem set assignments. Some lectures will take place in the computer laboratory where visualization tools will be used to illustrate various applications of molecular dynamics. Prerequisite: CHEM 282 and one 300-level CHEM course; or CHEM 383; or consent of the instructor.

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