I am currently the lead of the Computational Chemistry Groups at STFC.
The group provides support to a number of CoSeC consortia on behalf of the Scientific Computing Department as well as to the industrial and emerging technology ambitions of the Hartree Centre. The group comprises of approximately 20 scientists with background in materials modelling (Physics, Chemistry, Chemical Engineering), also including Mathematics and Computer Science degrees. Approximately half of the group carries out work identified as software creation in the area of molecular simulation methodology.
My own work focus has been in the area of application development in molecular simulations.
I have carried out extensive HPC software engineering research in the area of molecular dynamics algorithms and methodology by driving the development of the DL_POLY flagship code.
My scientific interests are in the calculation of properties and thermodynamics of solid state materials as well as soft matter using classical molecular simulations such as Molecular Dynamics, Dissipative Particle Dynamics, Monte Carlo and Lattice Dynamics. I have carried out a large body of research on the effects of heavy ion irradiation in solid state materials, investigating the stability and suitability of glasses, ceramics and metals as waste-forms.
My passion for software creation and its application to advance and enhance scientific research has led to the identification and recognition of Research Software Engineers and the creation of a UK move (now UK RSE Association), an initiative which has spread internationally.
I have organised and carried out a large number of training events promoting molecular simulation methodologies via the CCP5 software suite supporting a number UK consortia such as CCP5, HEC-MCC and UKCOMES. I have been involved in a number of PRACE training events promoting software engineering skills and methodology relevant to emerging technologies.
I have a PhD in Computational Chemistry from the University of Bristol (2002) and over 70 publications
in peer-reviewed journals and conferences.
My STFC ePUBs record
My Google Scholar Profile