My research sits at the interface of theoretical chemistry, molecular biophysics and quantum dynamics. I develop and apply computational methods that connect electronic structure and molecular motion with experimentally observable spin dynamics.
Spin chemistry and open quantum dynamics
A major focus is the dynamics of coupled electron and nuclear spins in molecular systems, especially spin-selective radical-pair reactions. I study how Zeeman interactions, hyperfine couplings, exchange and dipolar interactions, molecular motion and environmental relaxation determine magnetic-field effects and reaction yields. Methodologically, this includes density-matrix approaches, stochastic Schrödinger-equation methods and relaxation theories for open quantum systems.
Multiscale biomolecular physics
Quantum-spin observables in proteins depend on structures and fluctuations spanning many spatial and temporal scales. I therefore combine molecular dynamics, enhanced conformational sampling, electronic-structure calculations and spin-dynamics simulations to translate biomolecular ensembles into distributions and trajectories of magnetic interactions, electron-transfer parameters and spectroscopic observables.
Hyperpolarization and magnetic resonance
I work on the theory and simulation of photo-CIDNP, NMR, EPR and reaction-yield detected magnetic resonance. These techniques provide a direct bridge between quantum spin dynamics and experiment and enable mechanistic studies of radical reactions in complex molecular and biological environments.
Flavins, cryptochromes and biological magnetic-field effects
Flavin-containing proteins are an important model class for understanding spin-selective photochemistry in biology. My work addresses flavin photophysics, electron transfer, radical-pair formation, spin relaxation and magnetosensitivity, including the role of protein dynamics and membrane environments.
Electronic-structure theory
I use and benchmark DFT, TD-DFT and multireference electronic-structure methods to describe ground and excited states, charge-transfer states, spin–orbit effects and magnetic parameters. A recurring objective is to make accurate electronic-structure information usable in multiscale and spin-dynamics models.
Scientific software and numerical methods
I am the lead developer of MolSpin, an open-source framework for molecular spin dynamics. My development work targets general, reusable representations of spin systems, efficient propagation methods, open-system dynamics, relaxation, spectroscopy and scalable treatment of increasingly large spin spaces.
Broader applications
These methods are applied to problems including photochemistry, magnetic-field effects, protein dynamics, radical reactions, molecular spectroscopy, charge transfer, hyperpolarization and spin-dependent processes at the interface between chemistry, physics and biology.