The capability to control chemical reactions using the spin of electrons, in the rapidly emerging field of “Spin Chemistry”, provides exciting opportunities to produce desired molecules with high selectivity and enhance the energy efficiency of chemical synthesis. Simultaneously, the increased focus on manipulating spin in materials for computing and quantum information is leading to advanced techniques for precise spin control, which can further advance the potential of spin-dependent catalysis. Realizing the promise of spin chemistry now requires a mechanistic understanding of spin effects on chemical reactivity, in turn necessitating computationally prediction of the generation, dynamics and chemical impact of spin in catalytic materials.
The overarching goal of this research program is to develop tools for simulating spin dynamics and the impact of spin on catalysis and photochemistry, including the effects of optical orientation and material chirality typically used to manipulate the spin states. To this end, we aim to quantitatively predict far-from-equilibrium quantum dynamics and transport, with electrons and spin degrees of freedom coupled to phonons, photons, defects and liquid environments. We will arm the computational chemistry community with predictive modeling of coherent and incoherent spin dynamics, paving the way towards detailed mechanistic understanding of Spin Chemistry.