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; find ways to include thermal disorder in electronic structure calculations; automate the fitting of semi-empirical tight-binding quantum models to higher level calculations as surrogate models for large scale calculation. 

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

My Academic blog is available at:



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, ISSN:1936-0851

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

Moro S, Siemons N, Drury O, et al., 2022, The Effect of Glycol Side Chains on the Assembly and Microstructure of Conjugated Polymers, Acs Nano, Vol:16, ISSN:1936-0851, Pages:21303-21314

Zhang H, Debroye E, Vina-Bausa B, et al., 2022, Stable Mott Polaron State Limits the Charge Density in Lead Halide Perovskites, Acs Energy Letters, ISSN:2380-8195, Pages:420-428

Siemons N, Pearce D, Cendra C, et al., 2022, Impact of side chain hydrophilicity on packing, swelling and ion interactions in oxy-bithiophene semiconductors., Advanced Materials, Vol:34, ISSN:0935-9648

More Publications