Research

Quantum dynamical simulation of tunnelling and electronic friction: what controls hydrogen chemistry on metals?

My research involves the development of simulation methods that account for both the nonadiabatic and nuclear quantum effects that influence hydrogen chemistry on metal surfaces. We have investigated the possibility of combining the ring polymer formalism for including nuclear quantum effects in classical dynamics simulations with electronic friction theory.

Software

I am the lead developer of NonadiabaticMolecularDynamics.jl, a Julia package for nonadiabatic molecular dynamics simulations. The package implements a variety of established and emerging nonadiabatic dynamics methods, hoping to be useful as both an educational and research tool for others in the field.

Education

BSc (Hons) in Chemistry, University of Warwick (2016-19)