Computational Chemistry

The department hosts its own modest chemistry computing cluster and maintains links to several other computing resources for the use of computational chemistry in several areas of research, including medicinal chemistry, catalysis, supramolecular chemistry and the study of reaction mechanisms. Techniques used are not limited to conformational searching, docking, molecular dynamics, ab initio molecular dynamics and routine DFT work using software packages such as VASP, GAMESS, Gaussian, CPMD and CHARMM. For instance, many research groups use molecular modelling calculations with DFT methods to support empirical data.
Dr Khene (, Prof Mack ( and Dr Lobb ( are three staff members to contact in the first instance.

Last Modified: Tue, 20 Apr 2021 11:22:27 SAST