Computational chemistry, theory and dynamics

Theme Lead - Professor Andrew Orr-Ewing

Computational Chemistry:  The development and use of computational methods to simulate, study, and predict the structures, properties and reactivity of molecules and materials.

Theoretical Chemistry:  The development of new theories, mostly based on quantum mechanical principles, to describe and predict chemical properties, and to explain experimental observations.

Dynamics:  The study of mechanisms and rates of chemical change, and the laws that govern chemical reactivity, using both experimental and computational methods.

Cutting-edge experimental, theoretical and computational research methods allow us to observe, simulate and understand the processes involved in chemical change, including those of importance for chemical synthesis and catalysis, the evolving composition of the Earth’s atmosphere, the growth and properties of new materials, or the chemistry of biological organisms.  Our expertise spans theoretical advances in quantum chemistry for calculation of molecular properties; development of software for simulation and visualization of chemical processes; accurate simulation of molecular, biochemical and solid-state systems; and direct observation of photochemical and reactive processes in the gas, liquid and solid phases, as well as in aerosol droplets, using advanced spectroscopic methods on timescales from femtoseconds upwards.      


Theme members:

PhD student using VR kit
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