School of Biological and Chemical Sciences

Physical and Computational Chemistry

Physical & Computational Chemistry


Our research focuses on the application of experimental and computational methods to investigate challenging phenomena from biological and material sciences. Our group has expertise in a range of experimental techniques including EPR, neutron scattering, muon spectroscopy and time-resolved spectroscopies. We further apply and develop computational approaches in the areas of ab-initio and classical molecular dynamics, excited states and solid state modelling.


Researcher Title Department

Research Interests

Chass, Dr Gregory Director of Graduate Studies and Reader in Physical and Theoretical Chemistry Chemistry

Chemistry, Physical Chemistry, Theoretical Chemistry

Crespo-Otero, Dr Rachel Lecturer in Computational Chemistry and Deputy Director of Chemical Research MSc Chemistry

Computational Chemistry, Excited States, Photochemistry, Non-adiabatic Dynamics

Di Tommaso, Dr Devis Lecturer Chemistry

Computational Chemistry, Density Functional Theory, Molecular Dynamics, Polymorphism, Crystal Nucleation

Fornili, Dr Arianna

Lecturer in Computational Organic Chemistry


Computational Chemistry, Molecular Dynamics, Protein Conformational Changes, Cardiac Muscle, Molecular Modelling

Roessler, Dr Maxie

Senior Lecturer in Chemistry and Biochemistry


Spectroscopy, Metalloproteins, Electrochemistry, EPR, Respiratory Enzymes, Mitochondria

Vlcek, Prof Tony

Professor of Inorganic Chemistry


Transition-metal Chemistry, Photophysics, Photochemistry, Time-resolved Spectroscopy, Excited States, Photocatalysis, Solar Fuels, Electron Transfer, Metalloproteins

Zarbakhsh, Dr Ali

Senior Lecturer  Chemistry

Interfaces, Surfactants, Membrane Transport, Biosensors, Scattering




Tiberti M, Pandini A, Fraternali F, Fornili A (2018). In silico identification of rescue sites by double force scanning. Bioinformatics

Le Breton N, Wright J, Jones A, Salvadori E, Bridges H, Hirst J, Roessler M (2017). Using Hyperfine Electron Paramagnetic Resonance Spectroscopy to Define the Proton-Coupled Electron Transfer Reaction at Fe–S Cluster N2 in Respiratory Complex I. Journal of the American Chemical Society

Dommett M, Rivera M, Crespo-Otero R (2017). How Inter- and Intramolecular Processes Dictate Aggregation-Induced Emission in Crystals Undergoing Excited-State Proton Transfer. The Journal of Physical Chemistry Letters

Darnton T, Hunter B, Hill M, Záliš S, Vlček A, Gray H (2016). Reduced and Superreduced Diplatinum Complexes. Journal of the American Chemical Society

Esmaeilzadeh P, Sadeghi M, Bahramian A, Fakhroueian Z, Zarbakhsh A (2016). Superamphiphobic Surfaces Prepared by Coating Multifunctional Nanofluids. ACS Applied Materials and Interfaces

Tian K, Chass G, Di Tommaso D (2015). Simulations reveal the role of composition into the atomic-level flexibility of bioactive glass cements. Physical Chemistry Chemical Physics

Tian K, Yang B, Yue Y, Bowron D, Mayers J, Donnan R, Dobó-Nagy C, Nicholson J, Fang DC, Greer L, Chass G, Greaves N (2015). Atomic and vibrational origins of mechanical toughness in bioactive cement during setting. Nature Communications