Publications

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

Publications since joining UCLA:

Wave Mechanics of Ciliary Proteins: Quantum-Enabled Sensing and Energy Transfer in the “Cellular Antenna” Daniel L. Bilezikian, Dylan Davidoff, Justin R. Caram, Thomas P. Fay, Aarat P. Kalra, Paul S. Weiss Aggregate 7, no. 6 (2026) e70354 DOI: 10.1002/agt2.70354
Solvent effects on triplet yields in BODIPY-based photosensitizers *Leonardo Coello Escalante, Thomas P. Fay, David T. Limmer * Journal of Chemical Physics 164, 184507 (2026) DOI: 10.1063/5.0323275

Enantioselective radical reactions can be induced by electron spin polarization: A quantum mechanism for Nature’s emergent homochirality? Thomas P Fay Journal of Physical Chemistry Letters 16, 9414–9420 (2025) DOI: 10.1021/acs.jpclett.5c02119
Analytic gradients and periodic boundary conditions for direct reaction field polarizable QM/MM with electrostatic potential fitting  Thomas P. Fay, Miquel Huix-Rotllant, Nicolas Ferré Journal of Chemical Theory and Computation 2025, 21, 18, 8773–8786 DOI: 10.1021/acs.jctc.5c00863]

Publications prior to joining UCLA:

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.
Journal of the American Chemical Society 2025, 147, 13, 11062–11071 DOI: 10.1021/jacs.4c16164
Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operators
Thomas P. Fay, Nicolas Ferré, Miquel Huix-Rotllant
Journal of Chemical Theory and Computation 2025, 21, 1, 183–201 DOI: 10.1021/acs.jctc.4c01219

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

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.

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).

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.

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.

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).

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).

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).

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).