75 citations · 471 across the 21 of their papers we have counts for
4 papers · 1 filter
Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
Thomas P. Fay, Nicolas Ferré, Miquel Huix-Rotllant
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitati…
Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
Thomas P Fay
Electron transfer reactions play an essential role in many chemical and biological processes. Fermi's Golden rule, which assumes that the coupling between electronic states is smal…
Coherent control from quantum committment probabilities
Michelle C. Anderson, Amro Dodin, Thomas P. Fay +1
We introduce a general definition of a quantum committor in order to clarify reaction mechanisms and facilitate control in processes where coherent effects are important. With a qu…
Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer
Thomas P. Fay, David T. Limmer
Triplet excited state generation plays a pivotal role in photosensitizers, however the reliance on transition metals and heavy atoms can limit the utility of these systems. In this…