Research
My research uses electronic-structure theory, molecular dynamics, and high-performance computing to connect molecular-scale mechanisms with experimentally observable behavior.
The unifying goal of my work is to determine how electronic structure and nuclear motion produce chemical function. Current projects range from charge migration in conjugated materials to competing fragmentation pathways in molecular ions.
Mechanistic studies of polaron and bipolaron formation, electronic coupling, benzenoid–quinoid structural character, and charge migration along and between oligomer chains. Tight-binding descriptions are connected to quantum-chemical observables and explicit molecular geometries.
Real-time density propagation provides time-resolved charge-density, fragment-charge, current, and dipole information. These observables can be interpreted alongside diabatic, tight-binding, Marcus, and generalized Mulliken–Hush descriptions of transfer.
Nonadiabatic methods provide a route to time-dependent site energies, electronic couplings, nuclear fluctuations, state transitions, and decoherence—quantities needed to move beyond fixed-geometry electronic dynamics.
Electronic-structure and trajectory methods are used to examine competing dissociation channels, excited-state effects, rearrangement and roaming mechanisms, and discrepancies between calculated and measured fragment yields.
Across these projects, computation is treated as a scientific partner to experiment: useful not merely for reproducing measurements, but for exposing mechanisms, testing interpretations, and suggesting discriminating new observations.
Contact
Department of Chemistry · University of Connecticut