© 2015 Cardiff Scientific Society


Since the times of Kepler and Newton, scientists have sought to rationalize and understand the physical world by fitting theories and mathematical models to observation. It has only been in recent years, however, that the range of applicability of such modelling has expanded from simple problems to the complex systems of chemistry and biology, which traditionally were regarded as purely experimental sciences. Thanks to the invention of the high speed digital computer, modelling is now an indispensable tool in such areas as materials science, rational drug design and environmental chemistry, and can often provide answers that are inaccessible or uneconomic in the experimental regime. A further revolution has been the impact of computers in information management and visualization, allowing scientists to understand and innovate in new ways. This lecture explores the basis of modelling and its relationship to theory and experiment and traces the impact of information technology on the physical sciences. Throughout, the ideas are illustrated with demonstrations that show how visualization methods have helped to solve scientific problems.

11 January 2012 Large Chemistry Lecture Theatre, Cardiff University

Modelling Chemistry; the Computational Revolution               

Professor Peter J. Knowles MA PhD          

School of Chemistry, Cardiff University