PhD student in Chemistry · University of Cambridge · Fitzwilliam College
I use molecular simulation to understand how water and protons behave where quantum nuclei, interfaces and confinement matter. My work combines machine-learning interatomic potentials with path-integral methods, and connects simulations to experiment through vibrational spectra and ionic conductivity.
I am supervised by Prof. Angelos Michaelides in the ICE group, Yusuf Hamied Department of Chemistry.
Interests
Cambridge · 2025–present
How do protons move through the first water layers on an oxide surface? I run machine-learning molecular dynamics at DFT accuracy, with classical and path-integral nuclei, to follow hydrogen-bond dynamics and proton transfer at the MgO(100)–water interface. From the trajectories I compute sum-frequency generation spectra and proton conductivity, so that the simulations can be compared directly with measurements.
Peking University · 2022–2025
With Prof. Xin-Zheng Li, I implemented open-path PIMD and bosonic PIMD in LAMMPS and applied them to liquid water and helium. I also developed perturbative and open-PIMD-based approaches that make PIMD cheaper and give access to off-diagonal long-range order.
* equal contribution
Yusuf Hamied Department of Chemistry, Lensfield Road, Cambridge CB2 1EW, UK
sy483 [at] cam.ac.uk