Theoretical simulations offer an exciting window into chemical reaction dynamics at an atomistic level. Our lab develops and uses techniques based on semiclassical theory and the path integral formulation of quantum theory to investigate quantum mechanical processes in complex chemical systems. Specifically, we focus on characterizing photochemical and thermal charge and energy transfer pathways in the condensed phase, and we use the resulting mechanistic insights to generate design principles for novel materials.
Key areas of research activity include:
- exciton generation, transport and dissociation in organic photovoltaics
- multi-electron chemistry in mixed-valence transition metal complexes
- vibrational energy transfer at metal surfaces
Path Integrals for Nonadiabatic Processes: Quantum Dynamics from Classical Trajectories
1. The Path Integral Representation of Quantum Mechanics:
(i) Quantum Mechanics and Path Integrals, R. P. Feynman and A. R. Hibbs, McGraw-Hill (1965).
(ii) Statistical Mechanics: Theory and Molecular Simulation, M. E. Tuckerman, Oxford University Press (2010).
2. Ring Polymers for Thermal Electron Transfer:
(i) S. Habershon, D. E. Manolopoulos, T. E. Markland, and T. F. Miller III, Annu. Rev. Phys. Chem., 64, 387 (2013). (ii)A. Menzeleev, N. Ananth and T. F. Miller, III, J. Chem. Phys., 135, 074106 (2011). (iii) R. L. Kenion and N. Ananth, Phys. Chem. Chem. Phys., 18, 26117 (2016).