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Chem 121ab Atomic Level Simulations of Materials and Molecules
9 units: Ch121a (3-0-6) and Ch121b (1-1-7); second, third terms

Prerequisites: Ma 2 ab, Ph 2 ab, Ch 1 ab, or equivalent. Recommended: Ch 41 abc, Ch 21 a. Methods for predicting the structures and properties of molecules and solids. The course will highlight theoretical foundations and applications to current problems in the following areas: biological systems (proteins, DNA, carbohydrates, lipids); polymers (crystals, amorphous systems, copolymers); semiconductors (group IV, III-V, surfaces, defects); inorganic systems (ceramics, zeolites, superconductors, and metals); and organometallics and catalysis (heterogeneous and homogeneous). Both terms will involve the use of computers for building and calculating systems of interest. Part a covers the basic methods. Part b will focus on simulations applied to problems in petroleum chemistry. Ch 120 a is recommended but not required for Ch 121 a. Instructor: Goddard.