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.
The ICE Group joined forces with the ZOOX Collective (http://www.zoox-collective.com) to take part into a public exhibit sponsored by A Pint of Science (https://pintofscience.co.uk), a non-profit organisation that brings some of the most brilliant scientists to your local pub to discuss their latest research and findings with you! In tune with one of the most […]
A new promising high-energy nanomaterial, based on encapsulated phosphorus, has been realised experimentally by Christoph Salzmann’s group and other collaborators at UCL and Imperial. They have cleverly filled phosphorus into single walled carbon nanotubes and characterised the structures and phase transitions. Built on our previous strategy of DFT simulations with empirical confinements and random structure […]
Our recent paper about Ice IV has been featured in Spotlights, a new initiative of The Journal of Phyicsal Chemistry Letters – which is Open Access! Here is the link… http://pubs.acs.org/doi/pdfplus/10.1021/acs.jpclett.7b00746
Our article: “The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol” has been selected as a 2016 JCP Editors’ Choice article. This is a collection containing 70 articles selected by the editors as the most innovative and influential articles of 2016. They are freely available […]
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 colection of high-pressure phase transitions – of ice, and ammonium fluoride as well, digging deep into the […]
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