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Department of Chemistry


I joined the Department in 2020 as the 1968 Professor of Chemistry. See the following link for more information.

Our research involves computer simulations of catalytic and environmental interfaces, aiming at reaching fundamental new understanding of elementary processes at such interfaces. As part of our work, we also seek to develop and improve current simulations methods (quantum and classical) to study such systems. For further information on our research interests see our group web pages.

Positions are availabe for talented students (Part III, masters and PhD) and post-docs interested in joining the group. Interested candiates are encouraged to get in touch by emailing me (with a copy of their CV and research interests).



Angelos Michaelides obtained a PhD in Theoretical Chemistry in 2000 from The Queen's University of Belfast. Following this, he worked as a post-doctoral research associate and junior research fellow at the University of Cambridge and then at the Fritz Haber Institute, Berlin as an Alexander von Humboldt research fellow and subsequently research group leader. Between 2006 and 2020 he was at University College London where he was Director and Co-Director of the Thomas Young Centre: The London Centre for the Theory and Simulation of Materials and the founding Director of the Materials and Molecular Modelling Hub. Since 2020 he has been the 1968 Professor of Chemistry at the University of Cambridge.


Predicting heterogeneous ice nucleation with a data-driven approach.
M Fitzner, P Pedevilla, A Michaelides
– Nature Communications
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling
FL Thiemann, P Rowe, EA Müller, A Michaelides
– The Journal of Physical Chemistry C
JCP Emerging Investigator Special Collection 2019.
MD Ediger, L Jensen, DE Manolopoulos, TJ Martinez, A Michaelides, DR Reichman, CD Sherrill, Q Shi, JE Straub, C Vega, L-S Wang, EC Brigham, T Lian
– The Journal of Chemical Physics
Chemical physics of materials.
EA Weiss, A Michaelides, L Jensen, DR Reichman, X Zhu, EC Brigham, T Lian
– The Journal of chemical physics
Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
J Guo, L Zhou, A Zen, A Michaelides, X Wu, E Wang, L Xu, J Chen
– Physical review letters
Electronic structure software.
CD Sherrill, DE Manolopoulos, TJ Martínez, A Michaelides
– The Journal of Chemical Physics
An accurate and transferable machine learning potential for carbon
P Rowe, VL Deringer, P Gasparotto, G Csányi, A Michaelides
– J Chem Phys
Origins of fast diffusion of water dimers on surfaces
W Fang, J Chen, P Pedevilla, X-Z Li, JO Richardson, A Michaelides
– Nature communications
Small polarons and the Janus nature of TiO2(110)
J Chen, C Penschke, A Alavi, A Michaelides
– Physical Review B
Cation-controlled wetting properties of vermiculite membranes and its promise for fouling resistant oil-water separation.
K Huang, P Rowe, C Chi, V Sreepal, T Bohn, K-G Zhou, Y Su, E Prestat, PB Pillai, CT Cherian, A Michaelides, RR Nair
– Nature Communications
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Research Group

Research Interest Group

Telephone number

01223 336314

Email address