Lecture slides     |     Basic equations     |      Text     |     Tools     |     Help
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)

/ pdf

Energetics and structure of Biological Molecules on Conducting Metal Oxides

/ pdf

Dynamics and Energetics of Enzymes

Studies of active site structure

/ pdf