Emeritus Professor Barry T. Pickup

I carried out research for my PhD from 1968-1971, under the supervision of Professor William Byers Brown. I used the symmetric group to produce a method for computing the energies and structures of alkali metal clusters.

I then spent two years at the Quantum Chemistry Institute, University of Uppsala, Sweden, as Royal Society European Exchange Fellow, working with Professor Osvaldo Goscinski. During this time we produced the superoperator approach, which is widely used for computing molecular Green´s functions.

I returned to the UK in 1973 to take up postdoctoral appointment in the group of Professor Roy McWeeny in Sheffield. I continued my work on Green´s functions, and produced the Sheffield Electron Propagator package (Sheep).

I was appointed lecturer in Sheffield in 1984, Senior Lecturer in 1994, Reader in 1995, and Professor in 2001.

In recent years I have been working on simple models of solvation in the context of drug design. In the early 1990s, together with a former PhD student, Dr J Andrew Grant of AstraZeneca Pharmaceuticals, I developed a Gaussian-based method for computing molecular shape. This new approach has resulted in many applications which are currently used in the Pharmaceutical Industry in drug design applications. The ideas developed are exemplified in commercial software available from Openeye Scientific Software Inc. In particular, we have been able to develop a number of new fast and accurate techniques to compute molecular solvation energies.