Theoretical Chemistry Research Topics

The major research themes in the Theory, Modelling and Simulation section are characterisation of chemical processes at the molecular level, development of new computational methods, and computational design and characterisation of new materials. Emphasis is placed on using increasingly realistic theoretical models incorporating long-range interactions, solvation, and dynamic effects via hybrid methodologies. The results of these studies provide the most fundamental understanding of chemical processes and guide experimentalists in the interpretation of their measurements and in the design and synthesis of new molecules and materials. The group covers a broad spectrum of theoretical methods, from highly correlated electronic structure methods for ground and excited states, through density functional theory approaches for extended systems (bulk materials, surfaces, polymers), to tight-binding methods applicable for large molecular systems or periodic systems with large unit cells. The dynamical effects are treated not only in the Born-Oppenheimer approximation but also include non-adiabatic effects. New methods are being developed to explore multidimensional potential energy surfaces and the design new materials. Broad topics covered in TMS are:

• Design of New Materials, Methods Development and Processes Triggered by Excess Electrons  - Prof. M. Gutowski
• Molecules in Excited States, Methods Development and Photodynamic Therapy - Dr. M. J. Paterson