Professor Angelos Michaelides FRS

1968 Professor 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).

Biography

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.

Professor Michaelides discusses his research

Publications

Friction of water on graphene and hexagonal boron nitride from ab initio methods: very different slippage despite very similar interface structures.

G Tocci, L Joly, A Michaelides

– Nano letters

(2014)

14,

6872

(doi: 10.1021/nl502837d)

Water on BN doped benzene: a hard test for exchange-correlation functionals and the impact of exact exchange on weak binding.

YS Al-Hamdani, D Alfè, OA von Lilienfeld, A Michaelides

– The Journal of Chemical Physics

(2014)

141,

18c530

(doi: 10.1063/1.4898356)

Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene

ERM Davidson, J Klimeš, D Alfè, A Michaelides

– ACS nano

(2014)

9905

(doi: 10.1021/nn505578x)

Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces

CJ Murphy, J Carrasco, TJ Lawton, ML Liriano, AE Baber, EA Lewis, A Michaelides, ECH Sykes

– J Chem Phys

(2014)

141,

014701

(doi: 10.1063/1.4882863)

Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

SJ Cox, MD Towler, D Alfè, A Michaelides

– The Journal of chemical physics

(2014)

140,

174703

(doi: 10.1063/1.4871873)

Significant Quantum Effects in Hydrogen Activation

G Kyriakou, ERM Davidson, G Peng, LT Roling, S Singh, MB Boucher, MD Marcinkowski, M Mavrikakis, A Michaelides, ECH Sykes

– ACS nano

(2014)

4827

(doi: 10.1021/nn500703k)

Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces.

J Carrasco, W Liu, A Michaelides, A Tkatchenko

– The Journal of chemical physics

(2014)

140,

084704

(doi: 10.1063/1.4866175)

Communication: Ab initio simulations of hydrogen-bonded ferroelectrics: Collective tunneling and the origin of geometrical isotope effects

KT Wikfeldt, A Michaelides

– The Journal of Chemical Physics

(2014)

140,

041103

(doi: 10.1063/1.4862740)

Solvent-Induced Proton Hopping at a Water-Oxide Interface

G Tocci, A Michaelides

– Journal of Physical Chemistry Letters

(2014)

474

(doi: 10.1021/jz402646c)

Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures

B Santra, J Klimes, A Tkatchenko, D Alfe, B Slater, A Michaelides, R Car, M Scheffler

– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2014)

248,

(link to publication)

1968 Professor of Chemistry

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Professor Michaelides discusses his research

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