Imperial College London

Dr Jarvist Moore Frost

Faculty of Natural SciencesDepartment of Chemistry

Royal Society URF (Lecturer)



jarvist.frost Website




601FMolecular Sciences Research HubWhite City Campus





Visualisation of the bond length contraction / expansion in a methano-tris adduct of C60 fullerene

I’m an electronic structure theorist. I specialise in writing bespoke computer code to build models which represent messy, disordered materials. These materials are more difficult to simulate than perfect crystals because the symmetry that normally gives physics such predictive power are broken.

I find the mixture of statistical physics (all those atoms jiggling and wiggling!) and quantum mechanics (all those electrons zooming around) really exciting to imagine and simulate. This work will help us design the materials of the future.

During 2019 I worked at, a small-molecule drugs-discovery startup company that was (unusually) combining machine-learning and electronic structure methods to design new drugs cheaper and more effectively. I now continue a vein of drugs-development research in the academic environment, but specialising in areas not well serviced by for-profit companies (particularly, anti-bacterial resistance), and in the underlying solid-state physics of drugs and biological simulations (particularly, trying to find approximate physical models!). 

My other research aims for 2020 and beyond are to: get a really good grip on understanding charge-carrier mobility in polar semiconductors; develop methods for treating non-adiabatic dynamics of large organic electronic molecules; automate the fitting of quantum models to use as surrogate models for large scale calculation. 

Group publications are collated at: Google Scholar - Jarvist Moore Frost

My Academic blog is available at:

My research group website is at: 



Cho H-H, Congrave DG, Gillett AJ, et al., 2024, Suppression of Dexter transfer by covalent encapsulation for efficient matrix-free narrowband deep blue hyperfluorescent OLEDs., Nat Mater, Vol:23, Pages:519-526

Hou X, Coker JF, Yan J, et al., 2024, Structure–Property Relationships for the Electronic Applications of Bis-Adduct Isomers of Phenyl-C₆₁ Butyric Acid Methyl Ester, Chemistry of Materials, Vol:36, ISSN:0897-4756, Pages:425-438

Siemons N, 2023, Controlling swelling in mixed transport polymers through alkyl side-chain physical cross-linking, Proceedings of the National Academy of Sciences of Usa, Vol:120, ISSN:0027-8424

Carwithen BP, Hopper TR, Ge Z, et al., 2023, Confinement and exciton binding energy effects on hot carrier cooling in lead halide perovskite nanomaterials, Acs Nano, Vol:17, ISSN:1936-0851, Pages:6638-6648

Martin BAA, Frost JM, 2023, Multiple phonon modes in Feynman path-integral variational polaron mobility, Physical Review B, Vol:107, ISSN:2469-9950

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