Paul Sherwood

Head, Applications Division

Paul Sherwood is currently the Head of the Applications Division within the Scientific Computing Department, having led the Quantum Chemistry and Computational Chemistry Groups for many years.

Paul has represented STFC in a number of national and international forums. When the North-West Science Council (NWSC) set up a Chemistry sub-committee in 2006 he became the STFC representative. This role led to participation in the successful proposal to establish the Knowledge Centre for Materials Chemistry, of which he is the STFC Principal Investigator. The KCMC was initially supported by grant funding from the NWDA but following the demise of the RDAs it is now operating independently, having established a good track record with a number of highly successful collaborations with industry, bringing in over £300K of industrial income to STFC.

Paul was part of the team developing the science and business cases for the Hartree Centre, which is now being established on the Sci-Tech Daresbury Campus following a capital investment of £37M in HPC systems.

The main focus of Paul's research has been the development software for simulation of complex chemical systems. The focus has shifted from work on quantum chemistry code and methodology, as a developer of the GAMESS-UK package, towards mixed Quantum Mechanics/Molecular Mechanics (QM/MM) methods where quantum chemistry is used in conjunction with classical modelling techniques.

Paul led a successful European project “Quantum Simulation in Industry” which included significant developments to the ChemShell package, this is now one of the leading general-purpose implementations of the QM/MM method. Paul has an international reputation as an expert in the QM/MM approach, has lectured at winter- and summer- schools in Juelich and Vienna, and is an author of an invited review of multiscale methods in biology.

The computational chemistry group has actively contributed to a number of scientific application projects, and has recently been awarded an EPSRC Programme Grant to apply computational techniques to Energy Materials.

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