Computational Chemistry

Personnel - Professors Allan, Harvey, Manby, Mulholland, Shallcross, Balint-Kurti and Dixon, and Drs. Fey, Royall and Tew.

• Centre for Computational Chemistry
• Modelling of molecular photodissociation, reactive scattering dynamics, interstellar masers, and combustion processes;
• Materials modelling, free energy simulations at elevated temperatures and/or high pressures, disordered polar solids at high temperatures and solid solutions, electronic structure calculations for transition metal oxides, halides and sulfides;
• Simulations of biologically important enzyme mechanisms and catalysis;
• Computational study of reaction mechanisms, especially in the fields of gas-phase ion chemistry, transition metal chemistry and chemistry of the atmosphere.
• Development of New Methods in Electronic Structure Theory.