To physicists: a chemist. To chemists: a physicist. To mathematicians: an empty set.
RSURF & Lecturer, Imperial College London.
Computational chemist / physicist.
Photovoltaics, batteries, antibacterial peptides; lasers, cryostats, (ML)(Q)MC/MD/TB/DFT.
Jarvist Moore Frost
Loading...
I don't know if I feel better or worse about my own dirty solar panels...
Mine are less filthy, bertainly a first floor roof in London is more accessible!
We undertook Hierarchical Equations of Motion (HEOM) simulations, with a two-bath coupling which we think is a good representation of organic electronic materials.
We then used the memory-kernel projector method on the HEOM and calculated effective classical rates that were in close agreement.
These intramolecular states only exist in a solid, and are very sensitive to the details of micro-morphology. Perhaps this is one reason for the observed sensitivity of Y6 to processing conditions?
(Frozen) solution versus solid-state measurements should be able to verify or refute this process.
New paper! arxiv.org/abs/2606.12221
From building an effective model to simulate non-adiabatic dynamics in Y6 in the solid state, we noticed that spin-orbit-coupling was massively enhanced in (singlet charge transfer) <=> (triplet Frenkel) excitons. We attribute this to a generalised El-Sayed rule.
Motivated by the latest round of undergraduate project report reading and marking, I wrote a little essay / group guide to using LLMs in science.
As I thought this might be useful beyond my little research group, I made it public: docs.google.com/document/d/1...
Growing out of our ML4ATOMS cross-London TYC journal club, we now have a 'think-piece' on Machine-Learned Interatomic Potentials.
So far, these really are the 'killer app' for machine learning in condensed matter / chemistry, so well worth thinking where they go next!
arxiv.org/abs/2606.07327
