Tom Fay
@tompfay.bsky.social
Theoretical chemist by day. Vegan by night. (Also vegan by day too.) Assistant professor at UCLA. Views are my own. Group site: https://faygroupucla.github.io Orcid: https://orcid.org/0000-0003-0625-731X
We just published a forward-looking review bit.ly/CiliaRev26 in @aggregate-journal.bsky.social on the possibilities of #quantum #biology effects and opportunities in cilia
Wave Mechanics of Ciliary Proteins: Quantum‐Enabled Sensing and Energy Transfer in the “Cellular Antenna”
This review surveys eukaryotic cilia as putative quantum-enabled sensory and regulatory centers. It highlights their multifaceted roles in the cell, focuses on the nontrivial roles of quantum mechani...
bit.ly
I'm gonna be at APS (for the first time!) over the next few days in Denver. Let me know if you're going to be there too and come and say hi if you see me! My talks are on Wednesday morning (10:24am) and afternoon (4:42pm). #aps #marchmeeting
Happy Twin Peaks day to all who celebrate
New preprint up! In this work, Leo has looked into solvent effects on triplet sensitiser efficiency in BODIPY-based systems. These systems use electron transfer to increase triplet yields, so their efficiency is tuneable through solvent effects. arxiv.org/abs/2601.04063 #compchemsky
Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
We employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizers. Using models info...
arxiv.org
#Postdoc (2Y) in Marseille: Exciton transport in bioinspired DNA-templated light-harvesting networks. NEGF, exciton-vibration, decoherence; close link to experiments. Deadline: 23/1 Start: 27/4 More info: fabienne.michelini at univ-amu.fr #QuantumTransport #CompChemSky
This is a fantastic opportunity for any recent (or soon to graduate) PhDs in Chemistry. I'm happy to support applications for theoretical chemists. Get in touch! Nominations are due on 31st October! physicalsciences.ucla.edu/bhaumik-priz... #compchemsky #chemjobs
Bhaumik Prize Postdoctoral Fellows Program
The Departments of Chemistry and Biochemistry and Physics and Astronomy at the University of California, Los Angeles (UCLA) invites nominations for the Bhaumik Prize Postdoctoral Fellows Program.
physicalsciences.ucla.edu
The last paper from my postdoc at Aix-Marseille has just been published in the Journal of Chemical Theory and Computation! doi.org/10.1021/acs.... We developed an efficient method, which we call DREEM, QM/MM simulations including electronic polarisability in MM atoms in a QM state specific way.
Analytic Gradients and Periodic Boundary Conditions for Direct Reaction Field Polarizable QM/MM with Electrostatic Potential Fitting
Our recently developed Direct Reaction field with ESPF Embedding Model (DREEM) method offers an efficient and physically rigorous framework for incorporating polarizable molecular mechanics (MM) environments into quantum mechanics/molecular mechanics (QM/MM) simulations. By coupling the QM and MM regions through the instantaneous MM electrostatic polarization response to QM charge density fluctuations, DREEM enables consistent treatment of ground and excited electronic states, capturing electronic state-specific polarization and dispersion effects absent in conventional mean-field or linear response approaches. The use of the electrostatic potential fitting (ESPF) approximation method to describe charge density fluctuations significantly improves the computational efficiency compared to the integral-exact direct reaction field. In this work, we present two methodological advancements to extend the applicability of DREEM to realistic condensed-phase simulations: first, the development of efficient analytic energy gradients, enabling geometry optimization, transition state searches, and molecular dynamics; and second, a formulation of periodic boundary conditions (PBC) compatible with the DREEM framework. These capabilities are implemented in the open-source OpenESPF code, interfacing PySCF and OpenMM for high-performance QM and MM calculations. We demonstrate that the resulting implementation enables practical simulations of excited-state optical properties in periodic polarizable environments, where we calculate the fluorescence spectrum of acetone in water, including quantum vibronic and non-Condon effects. This paves the way for predictive modeling of photochemical reactivity and spectroscopy in complex systems where environment polarization is important.
doi.org
I'm very pleased to say the first paper from my group at UCLA has been published in @pubs.acs.org JPCL doi.org/10.1021/acs.... #chemsky
Enantioselective Radical Reactions Can Be Induced by Electron Spin Polarization: A Quantum Mechanism for Nature’s Emergent Homochirality?
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 radical pairs, whe...
doi.org
There are lots of great things about the British university system, but I do worry what effect something like this would have on early career researchers and in general the scientific research output from universities. www.bbc.com/news/article...
University fees could be linked to teaching standards, regulator says
England's universities regulator says some institutions might have to charge less than others.
bbc.com
New PostDoc opportunity in #CompChem at @uclchemistry.bsky.social Join our exciting research to develop novel wavefunction theory for open-shell ground and excited states in molecules. Find out more about our group at www.hughburton.com Please share widely! www.jobs.ac.uk/job/DOE518/r...
Research Fellow in Theoretical Quantum Chemistry at UCL
Apply for the Research Fellow in Theoretical Quantum Chemistry role on jobs.ac.uk, the top job board for academic positions in higher education. View details and apply now.
jobs.ac.uk
Fascinating to see that French "tacos" have made to LA as the "FrenchFold".
Probably my zaniest preprint to date just came out. I've explored the possibility that reactions of radical pairs can become enantioselective when one of the radicals is spin-polarised. arxiv.org/abs/2507.08287
Introducing CECAM-US-WEST, a new CECAM node located at UC Berkeley. Programing starting next calendar year! @cecamevents.bsky.social @ucberkeleyofficial.bsky.social chemistry.berkeley.edu/news/new-int...
New international center for computational science at UC Berkeley | College of Chemistry
chemistry.berkeley.edu
New pre-print with @huixrotllant.bsky.social and Nicolas Ferré! We've been making some big developments for the DREEM method for polarisable QM/MM, including analytic energy gradients for SCF and TD-DFT and periodic boundary conditions. #compchemsky #chemsky doi.org/10.26434/che...
Analytic gradients and periodic boundary conditions for direct reaction field polarizable QM/MM
Our recently developed Direct Reaction field with ESPF Embedding Model (DREEM) method offers an efficient and physically rigorous framework for incorporating polarizable molecular mechanics (MM) envir...
chemrxiv.org
If I want to send a message to my bank I first need to start a chat with a chatbot, which I need to persuade to connect me to a second AI chatbot which I then need to persuade to connect me to a person... 🙃
Based on the outcomes of our project, we have created a pamphlet designed to be used in research laboratories. #researchintegrity #researchclimate #researchmisconduct
A PhD position in theoretical chemistry (2025-2028) is available in my group starting in October. Info&Apply: huixrotllant.github.io/openings.html #academicjobs #compchem Please RT
Openings
huixrotllant.github.io
A great preprint from Lachlan Lindoy and co where they present a powerful new tree tensor network package! Super impressive stuff! arxiv.org/abs/2503.15460 #compchemsky
pyTTN: An Open Source Toolbox for Open and Closed System Quantum Dynamics Simulations Using Tree Tensor Networks
We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the...
arxiv.org
I'm very happy to have contributed theory to this paper from Tomo Mani's group (@ManiGroup) at UConn out now in JACS. A big shout-out to Neo, Miu, Tomo and everyone else in the Mani group who spearheaded this work! doi.org/10.1021/jacs...
Molecular Engineering of Emissive Molecular Qubits Based on Spin-Correlated Radical Pairs
Spin chemistry of photogenerated spin-correlated radical pairs (SCRPs) offers a practical approach to control chemical reactions and molecular emissions by using weak magnetic fields. This capability ...
doi.org
A very cool paper from Tomo Mani's group out in JACS using spin-correlated radical pairs to produce up to 70% magnetic field effects on triplet-triplet annihilation photon upconversion. Even a fridge magnet has a visible effect! #ChemSky doi.org/10.1021/jacs...
I'll be speaking at tomorrow's Big Quantum Biology meeting, about quantum coherence effects in biological electron transfer. Specifically chirality induced spin selectivity and quenching of excitons in photosynthesis. 4pm CET on zoom! #quantum #biology #ChemSky www.linkedin.com/posts/quantu...
Quantum Biology Institute on LinkedIn: Big Quantum Bio Meeting, tomorrow Thu February 20, 7am PT/10am ET! This…
Big Quantum Bio Meeting, tomorrow Thu February 20, 7am PT/10am ET! This week the @QuantumBioOrg welcomes Thomas Fay from Aix-Marseille University, to talk…
linkedin.com
Interested in exchange interactions? Our new review article is now online: doi.org/10.1063/5.02...
Determination of exchange coupling constants in the electronic ground and excited states of molecular multi-spin systems
The interaction between unpaired electrons determines the magnetic properties of molecular materials and consequently their applicability. In particular, for ap
doi.org
I'll be recruiting postdoc(s) to start from July 2025 onwards at UCLA. Potential projects are very flexible, and can be tailored to your interests, but will be broadly in the area of quantum dynamics of chemical systems. Contact info is on the group site faygroupucla.github.io. #chemsky #compchemsky
Fay Group
Theory of Quantum Effects in Chemical Systems
faygroupucla.github.io
We invite applications for a tenure-track position of Assistant Professor as part of an HSI cluster hire. Join us in advancing research, mentoring, and diversity in STEM with a focus on U.S. Latinx experiences. Apply here by 1/3/25: recruit.apo.ucla.edu/JPF10039
Posting this cartoon every once in a while for anyone struggling with imposter syndrome. I think it's a really helpful perspective. I don't know who originally made this, please add a link if you do. 🧪
On the train from Marseille to Bar Honnef it's fun to watch the season change in real-time from Autumn to winter.
It's alive! The Fay "group" website is up (if a little sparse at the moment). Check it out for info on what my new group will be doing in UCLA. faygroupucla.github.io #CompChemSky #ChemSky
Fay Group
Theory of Quantum Effects in Chemical Systems
faygroupucla.github.io
One metric I can get behind is GFlop/Watt. The new #Green500 list for the most power-efficient public supercomputers is out. Go 🇪🇺! #CompChem #CompChemSky top500.org/lists/green5...
Hi #ChemSky and #CompChemSky! Just introducing myself here. I'm Tom, a theoretical and computational chemist, with a broad interest in quantum effects in condensed phase chemistry. Currently I'm postdocing at Aix-Marseille Université but soon I'll be starting as an assistant prof at UCLA.