Up-to-date information on publications from the group can be found on Google Scholar or ResearchGate.

Publications prior to joining UCLA:

2024

  • Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin
    Gediminas Jurgis Pažėra, Thomas P. Fay, Ilia A. Solov’yov, P. J. Hore, Luca Gerhards
    Journal of Chemical Theory and Computation, 20(19), 8412-8421.
    DOI: 10.1021/acs.jctc.4c00361

  • Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
    Thomas P. Fay
    The Journal of Chemical Physics, 161(1), 014101.
    DOI: 10.1063/5.0218653

  • Coherent control from quantum committment probabilities
    Michelle C. Anderson, Amro Dodin, Thomas P. Fay, David T. Limmer
    The Journal of Chemical Physics 161, 024115
    DOI: 10.1063/5.0213444

  • Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer
    Thomas P. Fay, David T. Limmer
    Chemical Science, 15(18), 6726–6737.
    DOI: 10.1039/D3SC04047A

  • Exciton dynamics from the mapping approach to surface hopping: comparison with Förster and Redfield theories
    Johan E. Runeson, Thomas P. Fay, David E. Manolopoulos
    Physical Chemistry Chemical Physics, 26(6), 4929–4938.
    DOI: 10.1039/D3CP04693K

  • Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
    Thomas P. Fay, Nicolas Ferré, Miquel Huix-Rotllant
    arXiv preprint arXiv:2409.10483.
    DOI: 10.48550/arXiv.2409.10483

  • Molecular Engineering of Emissive Molecular Qubits Based on Spin-Correlated Radical Pairs
    Neo Lin, Miu Tsuji, Isabella Bruzzese, Angela Chen, Michael Vrionides, Noen Jian, Farhan Kittur, Thomas P. Fay, Tomoyasu Mani.
    ChemRxiv preprint. DOI: 10.26434/chemrxiv-2024-45q9k

2023

  • Spin selective charge recombination in chiral donor–bridge–acceptor triads
    Thomas P. Fay, David T. Limmer
    The Journal of Chemical Physics, 158(19).

  • On the mechanism of polaritonic rate suppression from quantum transition paths
    Michelle C. Anderson, Esmae J. Woods, Thomas P. Fay, David J. Wales, David T. Limmer
    The Journal of Physical Chemistry Letters, 14(30), 6888–6894.

  • Kinetics of the Xanthophyll Cycle and its Role in Photoprotective Memory and Response
    Audrey Short, Thomas P. Fay, Thien Crisanto, Ratul Mangal, Krishna K. Niyogi, David T. Limmer, Graham R. Fleming
    arXiv preprint arXiv:2306.13622.

2022

  • Coupled charge and energy transfer dynamics in light harvesting complexes from a hybrid hierarchical equations of motion approach
    Thomas P. Fay, David T. Limmer
    The Journal of Chemical Physics, 157(17).

  • Xanthophyll-cycle based model of the rapid photoprotection of Nannochloropsis in response to regular and irregular light/dark sequences
    Audrey H. Short, Thomas P. Fay, Thien Crisanto, Johanna Hall, Collin J. Steen, Krishna K. Niyogi, David T. Limmer, Graham R. Fleming
    The Journal of Chemical Physics, 156(20).

  • A simple improved low temperature correction for the hierarchical equations of motion
    Thomas P. Fay
    The Journal of Chemical Physics, 157(5).

2021

  • Spin relaxation in radical pairs from the stochastic Schrödinger equation
    Thomas P. Fay, Lachlan P. Lindoy, David E. Manolopoulos
    The Journal of Chemical Physics, 154(8).

  • Origin of chirality induced spin selectivity in photoinduced electron transfer
    Thomas P. Fay, David T. Limmer
    Nano Letters, 21(15), 6696–6702.

  • Chirality-induced spin coherence in electron transfer reactions
    Thomas P. Fay
    The Journal of Physical Chemistry Letters, 12(5), 1407–1412.

2020

  • Quantum mechanical spin dynamics of a molecular magnetoreceptor
    Lachlan P. Lindoy, Thomas P. Fay, David E. Manolopoulos
    The Journal of Chemical Physics, 152(16).

  • Spectroscopic signatures of quantum effects: general discussion
    Antonios M. Alvertis, William Barford, Susannah Bourne Worster, Irene Burghardt, Alex Chin, Animesh Datta, Arend Dijkstra, Thomas Fay, Helen Fielding, Tobias Grunbaum, et al.
    Faraday Discussions, 221, 322-349.

  • How quantum is radical pair magnetoreception?
    Thomas P. Fay, Lachlan P. Lindoy, David E. Manolopoulos, P. J. Hore
    Faraday Discussions, 221, 77-91.

  • Quantum coherence in complex environments: general discussion
    Antonios M. Alvertis, William Barford, Susannah Bourne Worster, Irene Burghardt, Animesh Datta, Arend Dijkstra, Thomas Fay, Soumya Ghosh, Tobias Grunbaum, Scott Habershon, et al.
    Faraday Discussions, 221, 168-201.

2019

  • Electron spin relaxation in radical pairs: Beyond the Redfield approximation
    Thomas P. Fay, Lachlan P. Lindoy, David E. Manolopoulos
    The Journal of Chemical Physics, 151(15).

  • Radical pair intersystem crossing: Quantum dynamics or incoherent kinetics?
    Thomas P. Fay, David E. Manolopoulos
    The Journal of Chemical Physics, 150(15).

2018

  • Spin-selective electron transfer reactions of radical pairs: Beyond the Haberkorn master equation
    Thomas P. Fay, Lachlan P. Lindoy, David E. Manolopoulos
    The Journal of Chemical Physics, 149(6).

  • On the low magnetic field effect in radical pair reactions
    Alan M. Lewis, Thomas P. Fay, David E. Manolopoulos, Christian Kerpal, Sabine Richert, Christiane R. Timmel
    The Journal of Chemical Physics, 149(3).

2017

  • Spin-dependent charge recombination along para-phenylene molecular wires
    Thomas P. Fay, Alan M. Lewis, David E. Manolopoulos
    The Journal of Chemical Physics, 147(6).

2016

  • An efficient quantum mechanical method for radical pair recombination reactions
    Alan M. Lewis, Thomas P. Fay, David E. Manolopoulos
    The Journal of Chemical Physics, 145(24).