Aromaticity and Ring Currents of Pericyclic Transition States: A Magnetic Shielding Study
Supervisor: Peter Karadakov, University of York
Classifying Protein Crystallisation Experiment Outcomes using Machine Learning
Supervisor: Julie Wilson, University of York
Theoretical Study of the Conjugation of Polycyclic Compounds
Supervisor: Martin Cockett, University of York
Connor Box, PhD student, start date: July 2018
Project title: Quantum Simulation of Light-Induced Chemistry and Electronic Friction Effects at Metal Surfaces
Connor's work aims to contribute to the development of methods that enhance our understanding of the interplay of light with chemical reactions on metallic surfaces. These are of particular interest as they provide route towards more efficient industrial processes using renewable energy sources. Metallic surfaces pose a significant challenge to current simulation methods due to the apparent breakdown of the oft applied Born Oppenheimer approximation from the coupling of nuclear motion to the electronic degrees of freedom. An efficient approach is to treat this coupling as a drag experienced on the nuclear coordinates, this is known as electronic friction. This method is always applied with its own approximations, the consequences of many are not well understood and may limit the systems that it is applicable to. Connor hopes to more rigorously define the limits of electronic friction theory and analyse these approximations.
- O. A. Douglas Gallardo, C. L. Box, R. J. Maurer, Nanoscale, 2021, Accepted Manuscript
- C. L. Box., Y. Zhang, R. Yin, B. Jiang, R. J. Maurer, JACS Au, 2021, 1, 2, 164–173.
2014-2018 MCHEM, Chemistry, University of York, UK