About the ICE Group
Our research involves computer simulations of catalytic and environmental interfaces, aiming at reaching fundamental new understanding of elementary processes at such interfaces. Water is a major focus of our work. We are part of the London Centre for Nanotechnology, Department of Physics & Astronomy at UCL, and the Thomas Young Centre, and we often work closely with other theoretical and experimental groups throughout Europe and beyond.
A postdoc position is currently open as part of the Knowledge Transfer Partnership between BP and UCL. The 3 year post will be predominantly based at BP offices in Sunbury-on-Thames and involve collaboration with the ICE group and Alberto Striolo’s group in the Chemical Engineering department. Click here to find out more about the post […]
The ICE group won prizes at this year’s Thomas Young Centre student day! With his presentation entitled “Role of Structure and Dynamics in Heterogeneous Ice Nucleation: A Tale of Two Brothers?” Martin won the prize for the best talk given amongst 12 shortlisted final-year PhD students in the TYC. For his contribution “A Machine Learning […]
Patrick’s paper has been published in Physical Review B. In collaboration with Gábor Csányi at the University of Cambridge, Patrick developed a Gaussian approximation potential to simulate graphene to the same accuracy as density functional theory but at a computational cost smaller by magnitudes. The paper is available on the PRB website and our own.
Steve’s paper, in collaboration with Prof. Neal Skipper and BP, has been accepted by the Journal of the American Chemical Society. Using neutron scattering and molecular dynamics simulations, this paper investigates the effect of a variety of impurities on the formation of methane hydrate to gain a better understanding of the process of hydrate nucleation. […]
The ICE group currently have two open positions for postdoctoral researchers. The positions are part of the ERC HeteroIce project aimed at understanding ice nucleation. Click here to apply or find out more information.
Stephen J. Cox, Diana J. F. Taylor, Tristan G. A. Youngs, Alan K. Soper, Tim S. Totton, Richard G. Chapman, Mosayyeb Arjmandi, Michael G. Hodges, Neal T. Skipper, and Angelos Michaelides
F. Yexin, J. Chen, W. Fang, E. Wang, A. Michaelides, and X. Li
Matthew T. Darby, E. Charles H. Sykes, Angelos Michaelides & Michail Stamatakis
Patrick Rowe, Gábor Csányi, Dario Alfè, and Angelos Michaelides
Andrea Zen, Jan Gerit Brandenburg, Jiří Klimeš, Alexandre Tkatchenko, Dario Alfè and Angelos Michaelides
Matthew D. Marcinkowski, Matthew T. Darby, Jilei Liu, Joshua M. Wimble, Felicia R. Lucci, Sungsik Lee, Angelos Michaelides, Maria Flytzani-Stephanopoulos, Michail Stamatakis and E. Charles H. Sykes
Martin Fitzner, Gabriele C. Sosso, Fabio Pietrucci, Silvio Pipolo, and Angelos Michaelides
Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives
Y. S. Al-Hamdani, A. Michaelides, and O. A. von Lilienfeld
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
Martin Fitzner, Laurent Joly, Ming Ma, Gabriele C. Sosso, Andrea Zen, and Angelos Michaelides
Philipp Pedevilla, Martin Fitzner, and Angelos Michaelides
W. Fang, J. O. Richardson, J. Chen, X.-Z. Li, and A. Michaelides
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy
Y. S. Al-Hamdani, M. Rossi, D. Alfè, T. Tsatsoulis, B. Ramberger, J. G. Brandenburg, A. Zen, G. Kresse, A. Grüneis, A. Tkatchenko, and A. Michaelides
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks
B. Vlaisavljevich, J. Huck, Z. Hulvey, K. Lee, J. Mason, J. Neaton, J. Long, C. Brown, D. Alfè, A. Michaelides, and B. Smit
Martin Hart, Edward R. White, Ji Chen, Catriona M. McGilvery, Chris J. Pickard, Angelos Michaelides, Andrea Sella, Milo S. P. Shaffer, and Christoph G. Salzmann
M. L. Liriano, C. Gattinoni, E. A. Lewis, C. J Murphy, E. C. H. Sykes, and A. Michaelides
Jacob J. Shephard, Sanliang Ling, Gabriele C. Sosso, Angelos Michaelides, Ben Slater, and Christoph G. Salzmann
Is High-Density Amorphous Ice Simply a ‘Derailed’ State along the Ice I to Ice IV Pathway? In this paper, just accepted by The Journal of Physical Chemistry Letters, we try to answer that question by investigating a ...
J. Chen, G. Schusteritsch, C. J. Pickard, C. G. Salzmann, A. Michaelides
Y. S. Al-Hamdani, D. Alfè, and A. Michaelides
A. Michaelides and B. Slater
Gabriele C. Sosso, Gareth A. Tribello, Andrea Zen, Philipp Pedevilla and Angelos Michaelides
H. Hussain, G. Tocci, T. Woolcot, X. Torrelles, C. L. Pang, D. Humphrey, C. Yim, D. Grinter, G. Cabailh, O. Bikondoa, R. Lindsay, J. Zegenhagen, A. Michaelides, and G. Thornton
News article reporting a recent measurement of water flow through carbon nano-tube...
A. Zen, S. Sorella, M. J. Gillan, A. Michaelides, D. Alfè
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics SimulationsChemical Reviews
Gabriele C. Sosso, Ji Chen, Stephen J. Cox, Martin Fitzner, Philipp Pedevilla, Andrea Zen, and Angelos Michaelides
Olle Björneholm, Martin H. Hansen, Andrew Hodgson, Li-Min Liu, David T. Limmer, Angelos Michaelides, Philipp Pedevilla, Jan Rossmeisl, Huaze Shen, Gabriele Tocci, Eric Tyrode, Marie-Madeleine Walz, Josephina Werner, Hendrik Bluhm
W. Fang, J. Chen, M. Rossi, Y.-X. Feng, X.-Z. Li and A. Michaelides
Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules
Y. Al-Hamdani, D. Alfè, O. A. von Lilienfeld, and A. Michaelides
M. Ceriotti, W. Fang, P. G. Kusalik, R. H. McKenzie, A. Michaelides, M. A. Morales, T. E. Markland
Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid–Solid Friction through Hydrogen Bonding
L. Joly, G. Tocci, S. Merabia, and A. Michaelides
P. Pedevilla, S. Cox, B. Slater, and A. Michaelides
The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol
M. L. Liriano, J. Carrasco, E. A. Lewis, C. J. Murphy, T. J. Lawton, M. D. Marcinkowski, A. J. Therrien, A. Michaelides, and E. C. H. Sykes
J. Chen, G. Schusteritsch, C. J. Pickard, C. G. Salzmann and A. Michaelides
F. Lucci, M. Darby, M. Mattera, C. Ivimey, A. Therrien, A. Michaelides, M. Stamatakis and E. C. Sykes
A. Pronschinske, P. Pedevilla, B. Coughlin, C. J. Murphy, F. R. Lucci, M. A. Payne, A. J. Gellma, A. Michaelides, and E. C. H. Sykes
M. Ma, G. Tocci, A. Michaelides and G. Aeppli
Stability of Complex Biomolecular Structures: Vander Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum EffectsJ. Phys. Chem. Lett.
M. Rossi, W. Fang and A. Michaelides
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and HydrophobicityJ. Am. Chem. Soc.
M. Fitzner, G. C. Sosso, S. J. Cox and A. Michaelides
A. Michaelides, T. J. Martinez, A. Alavi, G. Kresse and F. R. Manby
Angus Cook, Gerald Frankel, Alison Davenport, Trevor Hughes, Simon Gibbon, David Williams, Hendrik Bluhm, Vincent Maurice, Stephen Lyth, Philippe Marcus, David Shoesmith, Clara Wren, Julian Wharton, Gregory Hunt, Stuart Lyon, Tom Majchrowski, Rob Lindsay, Geraint Williams, Beatriz Rico Oller, Mira Todorova, Sonja Nixon, Su-Ting Cheng, John Scully, Ann Wilson, Frank Renner, Ying-Hsuan Chen, Christopher Taylor, Hiroki Habazaki, Angelos Michaelides, Suzanne Morsch, Peter Visser, Line Kyhl and Anton Kokalj
A. Pronschinske, P. Pedevilla, C. J. Murphy, E. A. Lweis, F. R. Lucci, G. Brown, G. Pappas, A. Michaelides and E. C. H. Sykes
Y. S. Al-Hamdani, M. Ma, D. Alfè, O. A. von Lilienfeld and A. Michaelides
S. J. Cox, S. M. Kathmann, B. Slater and A. Michaelides
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicityJ. Chem. Phys.
S. J. Cox, S. M. Kathmann, B. Slater and A. Michaelides
C. Gattinoni and A. Michaelides
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
Y. S. Al-Hamdani, D. Alfè, O. A. von Lilienfeld and A. Michaelides