The University of Sheffield
Department of Chemistry

Barry PickupProf. Barry T. Pickup

Professor of Theoretical Chemistry

Room: G2

Tel: +44-(0)114-22-29530

Fax: +44-(0)114-22-29436

email:

 


 

General Research Teaching

Biographical Sketch

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.

Research Keywords

Molecular properties, molecular conformations at surfaces, docking and shape dependent methods, molecular solvation.

Teaching Keywords

Physical & Theoretical Chemistry; Mathematics; Physics

Selected Publications:

  • Structure Elucidation of Dimethylformamide-Solvated Alkylzinc Cations in the Gas Phase, F. Dreiocker, J. Oomens, A. J. H. M. Meijer, B. T. Pickup, R. F. W. Jackson and M. Schafer, J. Org. Chem. 2010, 75, 1203-1213.
  • Fragment analysis of single-molecule conduction, P. W. Fowler, B. T. Pickup, T. Z. Todorova and T. Pisanski, J. Chem. Phys. 2009, 130, 174108.
  • A selection rule for molecular conduction, P. W. Fowler, B. T. Pickup, T. Z. Todorova and W. Myrvold, J. Chem. Phys. 2009, 131, 044104.
  • Conduction in graphenes, P. W. Fowler, B. T. Pickup, T. Z. Todorova and W. Myrvold, J. Chem. Phys. 2009, 131, 244110.
  • An analytical model for steady-state currents in conjugated systems, B. T. Pickup and P. W. Fowler, Chem. Phys. Lett. 2008, 459, 198-202.
  • Equiconducting molecular conductors, P. W. Fowler, B. T. Pickup and T. Z. Todorova, Chem. Phys. Lett. 2008, 465, 142-146.
  • Ionisation of the Zinc-Iodine Bond of Alkylzinc Iodides in Dimethylformamide from Theory and Experiment, L. Caggiano, R. F. W. Jackson, A. J. H. M. Meijer, B. T. Pickup and K. A. Wilkinson, Chem-Eur J 2008, 14, 8798-8802. 

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 (www.eyesopen.com). In particular, we have been able to develop a number of new fast and accurate techniques to compute molecular solvation energies.

Teaching Section

Physical Chemistry

Undergraduate Courses Taught

  • Changes of state
    This segment combines first and second laws of thermodynamics learned in Level 1, so that you can use the Gibbs energy to discuss chemical systems, and the effects of external changes, such as temperature and pressure. This formalism is used to describe physical transformations of pure substances and how such phase changes change due to alteration in the external conditions.
  • Synoptic Unit: Chemical Problem Solving (Year 3)
    This unit will draw on material covered in preceding units of BSc and MChem Chemistry programmes. It provides a synoptic assessment of the application of basic chemical principles to solve a variety of chemical problems. Students will be set problems throughout the academic year and the approaches involved will be developed in a series of workshops.
  • Quantum Chemistry
    This segment provides an overview of quantum mechanical modeling techniques as used in quantum chemistry calculations of molecular electronic structure.

Tutorial & Workshop Support

  • First Year General Tutorials.
  • First Year Workshops.
  • Second Year Physical Chemistry Tutorials.
  • Second Year Workshops.
  • Third Year Literature Review.
  • Fourth Year Workshops.

Laboratory Teaching

  • Third Year Laboratory Project.
  • Fourth Year Research Project.