UCL CENTRE FOR MATERIALS RESEARCH

Research Summary

RESEARCH INTERESTS
General research field

Computer modelling of materials using quantum chemistry (density functional theory and ab initio methods), first principles and classical molecular dynamics, and interatomic potential methods.

Current research topics

Computer simulation  of nucleation and crystal growth of organic and inorganic materials from solution; Reactivity of metals in solution; Development of ab initio parameterised force fields for phosphate based materials and simulation of phosphate bioglasses.

Recent and previous research topics

Development of ab initio parameterised force fields for calcium oxalate based materials; Theoretical catalysis: iron and ruthenium homogeneous catalysts for the hydrogenation of ketones.

Molecular photoionization:  circular dichroism of photoelectron angular distribution from chiral molecules; branching ratios deviations from statistical behaviour in core photoionization; development of methodologies to characterise and locate shape resonances in molecular photoionization.