75 citations · 471 across the 21 of their papers we have counts for
22 papers
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…
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…
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…
Exciton dynamics from the mapping approach to surface hopping: Comparison with Förster and Redfield theories
Johan E. Runeson, Thomas P. Fay, David E. Manolopoulos
We compare the recently introduced multi-state mapping approach to surface hopping (MASH) with the Förster and Redfield theories of excitation energy transfer. Whereas Förster theo…
Kinetics of the xanthophyll cycle and its role in photoprotective memory and response
Audrey Short, Thomas P. Fay, Thien Crisanto +4
Efficiently balancing photochemistry and photoprotection is crucial for survival and productivity of photosynthetic organisms in the rapidly fluctuating light levels found in natur…
On the mechanism of polaritonic rate suppression from quantum transition paths
Michelle C. Anderson, Esmae J. Woods, Thomas P. Fay +2
Polariton chemistry holds promise for facilitating mode-selective chemical reactions, but the underlying mechanism behind the rate modifications observed under vibrational strong c…
Spin selective charge recombination in chiral donor-bridge-acceptor triads
Thomas P. Fay, David T. Limmer
In this paper we outline a physically motivated framework for describing spin-selective recombination processes in chiral systems, from which we derive spin-selective reaction oper…
Coupled charge and energy transfer dynamics in light harvesting complexes from a hybrid hierarchical equations of motion approach
Thomas P. Fay, David T. Limmer
We describe a method for simulating exciton dynamics in protein-pigment complexes, including effects from charge transfer as well as fluorescence. The method combines the hierarchi…
A simple improved low temperature correction for the hierarchical equations of motion
Thomas P Fay
The study of open system quantum dynamics has been transformed by the hierarchical equations of motion (HEOM) method, which gives the exact dynamics for a system coupled to a harmo…
The origin of chirality induced spin selectivity in photo-induced electron transfer
Thomas P. Fay, David T. Limmer
Here we propose a mechanism by which spin polarization can be generated dynamically in chiral molecular systems undergoing photo-induced electron transfer. The proposed mechanism e…
Spin relaxation in radical pairs from the stochastic Schrödinger equation
Thomas P. Fay, Lachlan P. Lindoy, David E. Manolopoulos
We show that the stochastic Schrödinger equation (SSE) provides an ideal way to simulate the quantum mechanical spin dynamics of radical pairs. Electron spin relaxation effects ari…
Chirality Induced Spin Coherence in Electron Transfer Reactions
Thomas P. Fay
Recently there has been much interest in the chirality induced spin selectivity effect, whereby electron spin polarisation, which is dependent on the molecular chirality, is produc…
Quantum mechanical spin dynamics of a molecular magnetoreceptor
Lachlan P. Lindoy, Thomas P. Fay, David E. Manolopoulos
Radical pair recombination reactions are known to be sensitive to extremely weak magnetic fields, and can therefore be said to function as molecular magnetoreceptors. The classic e…
Electron spin relaxation in radical pairs: Beyond the Redfield approximation
Thomas P. Fay, Lachlan P. Lindoy, David E. Manolopoulos
Relaxation processes can have a large effect on the spin selective electron transfer reactions of radical pairs. These processes are often treated using phenomenological relaxation…
Radical pair intersystem crossing: Quantum dynamics or incoherent kinetics?
Thomas P Fay, David E Manolopoulos
Magnetic field effects on radical pair reactions arise due to the interplay of coherent electron spin dynamics and spin relaxation effects, a rigorous treatment of which requires t…
Spin-selective electron transfer reactions of radical pairs: beyond the Haberkorn master equation
Thomas P. Fay, Lachlan P. Lindoy, David E. Manolopoulos
Radical pair recombination reactions are normally described using a quantum mechanical master equation for the electronic and nuclear spin density operator. The electron spin state…
On the low magnetic field effect in radical pair reactions
Alan M. Lewis, Thomas P. Fay, David E. Manolopoulos +3
Radical pair recombination reactions are known to be sensitive to the application of both low and high magnetic fields. The application of a weak magnetic field reduces the singlet…
Spin-dependent charge recombination along para-phenylene molecular wires
Thomas P. Fay, Alan M. Lewis, David E. Manolopoulos
We have used an efficient new quantum mechanical method for radical pair recombination reactions to study the spin-dependent charge recombination along PTZ--Ph--PD…
An efficient quantum mechanical method for radical pair recombination reactions
Alan M. Lewis, Thomas P. Fay, David E. Manolopoulos
The standard quantum mechanical expressions for the singlet and triplet survival probabilities and product yields of a radical pair recombination reaction involve a trace over the…