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Connor Box

Previous projects

Aromaticity and Ring Currents of Pericyclic Transition States: A Magnetic Shielding Study  

Supervisor: Peter Karadakov

Classifying Images from Crystallisation Experiments

Supervisor: Julie Wilson

Probing the Conjugation of Polycyclic Species

Supervisor: Martin Cockett

Connor Box

PhD student, start date: July 2018

Project title: Quantum Simulation of Light-Induced Chemistry and Electronic Friction Effects at Metal Surfaces

Electronic friction corrects the Born-Oppenheimer approximation by describing the scattering of moving atomic nuclei on electrons present in a continuity of electronic states. A molecule moving on a metallic surface is an example of this. My current work focuses on developing a memory-dependent molecular dynamics with electronic friction approach that can be combined with electronic structure theory to allow calculations on real systems and guide catalytic design under hot electron conditions. A proper computational description of hot electron conditions is a target due to the potential for high value reactions such as the reduction of CO2 using plasmonic catalysis.