Computational Science of Energy and Chemical Transformations

Catalog description

Our theoretical and computational capabilities have reached a point where we can do predictions of materials on the computer. This course will introduce students to fundamenta l concepts and techniques of atomic scale computational modeling. The material will cover electronic structure theory and chemical kinetics. Several well-chosen applications in energy and chemical transformations including study and prediction of properties of chemical systems (heterogeneous, molecular, and biological catalysts) and physical properties of materials will be considered. This course will have modules that will include hands-on computer lab experience and teach the student how to perform electronic structure calculations of energetics which form the basis for the development of a kinetic model for a particular problem, which will be part of a project at the end of the course. Thermodynamics, Kinetics, Physical Chemistry, Quantum Mechanics. Undergraduates should consult and be given permission by the instructor.