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Prof Graham Worth
Professor of Computational Chemistry
Dept of Chemistry
Faculty of Maths & Physical Sciences
- Joined UCL
- 1st Jul 2016
Research summary
Research in our group has 2 strands. The first is the development of algorithms for quantum dynamics simulations based around the Quantics software package. This aims to be a general purpose computer program able to simulate fundamental molecular reactivity including all quantum effects. The program incorporates a number of quantum dynamics methods, with the main one being the efficient multi-configurational time-dependent Hartree algorithm. It also includes our direct dynamics vMCG method. The second strand of our research is to use quantum dynamics and quantum chemistry calculations to understand what happens to a molecular after it absorbs a photon of light energy. Mapping out the possible pathways and seeing how they are governed by molecular properties, and the environment, will allow us to engineer molecules with particular photo-active properties. A special role in photochemistry is played by what are known as non-adiabatic effects, in which the nuclear and electronic motion is coupled and result in the fast change in molecular character.