CH 554Molecular Modeling

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This course trains students in the area of molecular modeling using a variety of quantum mechanical and force field methods. The approach will be toward practical applications, for researchers who want to answer specific questions about molecular geometry, transition states, reaction paths and photoexcited states. No experience in programming is necessary; however, a background at the introductory level in quantum mechanics is highly desirable. Methods to be explored include density functional theory, ab initio methods, semiempirical molecular orbital theory, and visualization software for the graphical display of molecules.