Emeritus Professor Barry T. Pickup

Department of Chemistry

Emeritus Professor of Theoretical Chemistry

Barry Pickup
+44 114 22 29530

Full contact details

Emeritus Professor Barry T. Pickup
Department of Chemistry
Dainton Building
13 Brook Hill
S3 7HF

Professor Pickup obtained his BSc in Chemistry from the University of Manchester in 1968. After obtaining his PhD from the same institution in 1971, he became a Royal Society European Exchange Programme Fellow at the University of Uppsala in Sweden. In 1973 he became an Independent Research Worker at the University of Sheffield, where he was appointed to a SERC Advanced Fellowship in 1976.

In 1984 he was appointed as Lecturer in Theoretical Chemistry, from which he was promoted to senior lecturer in 1993 and reader in 1995. In 2003 he was appointed as Professor of Theoretical Chemistry. Since 2014 he is emeritus professor.

Research interests

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.

Teaching interests

Physical & Theoretical Chemistry; Mathematics; Physics.