3 papers
physics.chem-ph2026
Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
Leonardo Coello Escalante, Thomas P. Fay, David T. Limmer
We employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizer…
physics.chem-ph2025
Enantioselective radical reactions can be induced by electron spin polarization: A quantum mechanism for Nature's emergent homochirality?
Thomas P Fay
Biomolecules that constitute life on Earth are chiral, but the precise mechanism by which homochirality emerged remains a mystery. In this work it is demonstrated that reactions of…
physics.chem-ph2024
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…