Introduction to the main areas of computational chemistry including theoretical background, algorithms and implementation, and applications in molecular modeling. Major topics include potential energy surfaces, molecular mechanics, continuum methods, docking, molecular dynamics, quantum mechanics, basis-sets, and post Hartree-Fock methods. This hands-on course will also provide experience in scientific programming in Python, and use a variety of free software tools for molecular visualization and simulation. No prior programming experience is assumed.
Semester Offered