A resource for introducing molecular modelling into the undergraduate chemistry curriculum

Abstract

Computational methods including molecular modelling are becoming an essential aspect of chemistry. As such there is a pressing need to introduce this methodology at the undergraduate level. In this communication we give our experience of developing an appropriate course using formal lectures and practical workshop sessions. The emphasis is on practical applications. While the essential background theoretical aspect is introduced it is recognised that overemphasis and reliance on theoretical understanding can discourage many students. Our approach is to treat molecular modelling similarly to spectroscopic interpretation where an intelligent interpretation of an NMR spectrum does not always require a deep appreciation of background NMR theory.