Research
Our research attempts to derive methods for including quantum nuclear effects into simulations of chemical systems. The approaches we use are based on Feynman's path-integral description of quantum mechanics. Two recent articles describe our work in more detail, one for the lay reader in Chimia (doi: external page10.2533/chimia.2018.309) and one for physical chemists in a JCP Perspective (doi: external page10.1063/1.5028352).
Semiclassical instanton theory
Calculating low temperature rates of polyatomic chemical reactions
Tunnelling in water clusters and other hydrogen-bonded molecular systems
Simulating tunnelling dynamics in molecular clusters
Nonadiabatic Rate Theory
Extending instanton theory to nonadiabatic processes such as Fermi's golden rule and beyond