I have led the Computational Chemistry Groups at STFC since 2014. My group have provided support to UK acadmia via a number of
CoSeC (Computational Science Centre for Research Communities) consortia as well as to industry via the Hartree Centre. Our group comprises of approximately 15 scientists with background in materials modelling (Physics, Chemistry, Chemical Engineering), 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 and in new and emerging technologies as Materials Informatics and Quantum Computing.
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 in 2012, then becoming an association and since 2017 it was fledged as the
Society for Research Software Engieering. The initiative has spread internationally since.
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 also been involved in a number of PRACE training events promoting software engineering skills and methodology relevant to emerging technologies.
I am also a proponent of ChemInformatics and Mateirals Informatics research. Both are stemming from Findable, Accessible, Interoperable, and Reusable for data, and have now extended to Materials (FAIRmat) and Software (FAIR4SW). Internatinally, these interest have led me to serve on the governance board of European Materials Modelling Council (EMMC).
I have a PhD in Computational Chemistry from the University of Bristol (2002), after an MSci project in Surface and Colloid Chemistry from University of Hull and a first degree (MSc) in Nuclear and Elementary Particles Physics from University of Sofia. I have over 90 publications in peer-reviewed journals and conferences.
My STFC ePUBs record
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