Contact details:

Background notes:

I belong to the code development subgroup, and as part of this my main task is to work on our surface code, METADISE, in order to  increase its functionalities. So far, a Thermodynamical Monte Carlo module has been added. A Kinetic Monte-Carlo is planned, as well as a Poisson-Boltzmann type treatment of solvation.

On the science side, I have been pursuing my research on the surfaces of minerals, most importantly alumina in its corundum form, whilst automating a method for computing surface energies of non-stoichiometric terminations. Meanwhile, I have started some lattice dynamics works on phase transition in platinum sulfides. The afore-mentioned works are based on Density Functional Theory (DFT), using codes such as VASP, Abinit and CPMD. I have some interest in the modelling of the 'double-layer' at the interface of minerals, and this work is based on classical potentials and the Molecular Dynamics code DL_POLY, as is a burgeoning new project on the interaction of water with carbon nanotubes and nanoporous structures.

I have been one of the main pilot/testbed users of the UCL Condor Pool, and have been developing methodologies adapted to the architecture of the pool. Some of the sets of scripts I have written are available here for others to use and adapt.

Finally, I also edit our wonderfull eminerals newsletter.