Head of Computation Chemistry Virtual Section
Head of Physical Chemistry Section
|Graham Worth is Professor of Physical Chemistry. His group currently consists of 2 postdocs, 3 PhD students and 2 MRes students. Research in theoretical chemistry within his group focuses on the development of a quantum dynamics computer program to simulate fundamental molecular reactivity, with a particular interest in photo-excited reactions and non-adiabatic effects. He moved to UCL in 2016. Before this, he worked at the University of Birmingham from 2005 -2016 (research fellow, senior lecturer, professor) and at King's College London 2000 – 2005 (research fellow, lecturer). Prior to that he was a Marie-Curie Fellow then a Research Assistant at the University of Heidelberg in the group of Prof. Lenz Cederbaum (1992 – 2000), and a Research Fellow at the EMBL, Heidelberg in the group of Prof. Rebecca Wade (1992). He did his DPhil in the group of Prof. Graham Richards at the University of Oxford.|
|Summary of research group|
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.
For more details see the group web-site.
|Recent highlights include evaluating the photo-activated dynamics of hetero-armoatic molecules, showing the importance of Rydberg states in pyrrole and aniline and the existence of a charge-transfer state in pyrrole clusters. In the algorithm development, the novel propagation diabatisation scheme allows the direct dynamics to be a “charcoal grey” (i.e. almost black-box) quantum dynamics scheme.|