Hybrid quantum mechanics / molecular mechanics

Proper description of chemical reactivity in condensed phase (solution, protein, etc.) requires the description of the electrostatic interaction between the quantum mechanical density and the electrostatic environment. We develop quantum mechanics / molecular mechanics models to describe these interactions efficiently enough to be able to perform molecular dynamics simulations.

Quantum wavepacket dynamics

Electromagnetic radiation is a source of energy that can induce chemical reaction. Absorption of photons brings the molecular system to a non-equilibrium simulation, in which there is a strong electron and nuclear degrees of freedom. We develop quantum dynamics models for electrons and nuclei capable of describing the reaction mechanisms in the excited state.

Time-resolved spectroscopy

Direct comparison of theory to experiments requires the computation of observables. We develop new methodologies that can efficiently extract the transition dipoles for various observables related to UV/vis and X-ray absorption or emission spectroscopies.