3-3-0

Maple-assisted calculations of molecular orbitals and molecular modelling subroutines; from H2+ molecular ion, via [Ni(En)3]2+ and cis-platin (cancer chemotherapy), to cholesterol and cyclosporin; symmetry and point group analysis of molecular vibration; hybridization and Simple Huckel Molecular Orbital calculations. Semi-empirical and ab initio methods; calculation of reaction and activation energies via modern alternatives to the Hartree-Fock self-consistent field method; density functional. Combinatorial processing parent-compound libraries and Spartan-assisted CSDB.

Pre-requisites: CHE223 and CHE224

Professor Scarlete

This course may be taken online (conditions apply, including instructor's permission and level of enrollment)