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.
Our collaborative paper with Charlie Sykes, Michail Stamatakis and other entitled “PtCu Single Atom Alloys as a Coke Resistant Strategy for Efficient C-H Activation” has been accepted for publication at Nature Chemistry. Well done everyone!
Yasmine has been awarded the Physics Department’s Marshall Stoneham PhD prize. The citation reads “… for her quantum Monte Carlo studies of adsorption, in which she was able to obtain the most accurate reference data for the interaction of water and molecular hydrogen with hexagonal boron nitride surfaces and carbon nanotubes.” Well done Yasmine!
Wei completed his viva on Monday this week and deserves a great deal of congratulations! His thesis, on quantum nuclear effects, had no changes recommended, which is a very impressive achievement! All of us at the ICE group are very proud of his work here and hope him the best for the future.
Patrick has published a guest article for Science and Engineering South, discussing the impact of the launch of the new tier two supercomputing facility, Thomas, on the future of computational materials science. https://www.ses.ac.uk/2017/10/04/materials-genome/
Martin’s paper together with Laurent, Ming, Gabriele, Andrea and Angelos has been published in JCP Communications! In this work we studied wetting of water droplets on a substrate. With the help of metadynamics we have uncovered that for cutoffs that are more than commonplace in the MD community (2-3 sigma) the underlying free energy profile […]
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