Computational Chemistry

Theoretical Background and Applications

General Methods

The link below is to a course on Quantum Chemistry. This gives background for both ab initio (Hartree-Fock and post-Hartree-Fock) calculations as well as Density Functional Theory (DFT).

Course on Quantum Chemistry of Molecular Structure

Our research group has conducted calculations using density function theory (DFT) methods as a complement to experimental measurements in a number of experimental areas:

Surface structure of self-assembled monolayers on conductors

Energetics and structure of SAMs on Au(111)

Energetics and structure of Biological Molecules on Conducting Metal Oxides

Dynamics and Energetics of Enzymes

Studies of active site structure