Research 

My research asks how electronic motion initiated by light guides the molecular dynamics. I develop theoretical and computational approaches spanning quantum-wavepacket dynamics, mixed quantum–classical simulations, molecular photoionization, and time-resolved photoelectron spectroscopy. Together, these methods connect state preparation, electronic coherence, nonadiabatic nuclear motion, and experimentally measurable observables.

At Oxford, I am developing first-principles descriptions of molecular photoionization using R-matrix theory. By calculating geometry-dependent photoionization cross sections and photoelectron angular distributions along nonadiabatic pathways, I aim to connect evolving molecular structure with time-resolved photoelectron measurements. The long-term goal is a unified description of bound-state dynamics, ionization, and continuum-electron observables.

Can electronic coherence exert a chemically meaningful force? For CH₄⁺, our fully quantum vibronic calculations separate population-driven and coherence-driven contributions to nuclear motion near conical intersection seams induced by Jahn-Teller effect. We find that coherence prepared by an ultrashort pulse can influence the earliest structural rearrangement, establishing a direct connection between attosecond electronic motion and molecular geometry.

We investigate how ultrafast photoexcitation creates entanglement between molecular orientation and vibronic degrees of freedom in an ensemble of initially randomly oriented LiH molecules. Using fully quantum dynamical simulations, we show that a small number of principal orientations and vibronic modes dominate the coherent dynamics induced by ultrashort laser pulses. The work reveals how electronic coherences drive charge migration and nuclear motion, and how the degree of entanglement can be tuned through pulse parameters and excitation pathways. These results provide new insight into coherent control and attosecond dynamics in molecular ensembles.