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Is High-Density Amorphous Ice Simply a ‘Derailed’ State along the Ice I to Ice IV Pathway?

22nd March 2017
The Journal of Physical Chemistry Letters

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 ...

Corrosion control: general discussion

2nd July 2015
Faraday Discuss.

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

 

All publications


YearJournalTitleAuthorsPDF
2018J. Phys. Chem. Lett. 9, 5636Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom AlloysM. T. Darby, M. Stamatakis, A. Michaelides, and E. C. H. Sykes pdf
2018J. Phys. Chem. Lett. 9, 4865Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110)C. M. Yim, J. Chen, Y. Zhang, B.-J. Shaw, C. L. Pang, D. C. Grinter, H. Bluhm, M. Salmeron, C. A. Muryn, A. Michaelides, and G. Thornton pdf
2018Chemical Science 9, 8077Unravelling the Origins of Ice Nucleation on Organic CrystalsG. C. Sosso, T. F. Whale, M. A. Holden, P. Pedevilla, B. J. Murray, and A. Michaelides pdf
2018Angew. Chem. Int. Ed. 57, 11649-11653One-dimensional Arsenic Allotropes: Polymerization of Yellow
Arsenic Inside Single-Wall Carbon Nanotubes
M. Hart, J. Chen, A. Michaelides, A. Sella, M. S. P. Shaffer, and
C. G. Salzmann
pdf
2018J. Chem. Phys. 149, 034703Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)M. L. Liriano, A. M. Larson, C. Gattinoni, J. Carrasco, A. E. Baber, E. A. Lewis, C. J. Murphy, T. J. Lawton, M. D. Marcinkowski, A. J. Therrien, A. Michaelides, and E. C. H. Sykes pdf
2018J. Chem. Phys. 149, 072327Heterogeneous Seeded Molecular Dynamics as a Tool to Probe the Ice Nucleating Ability of Crystalline SurfacesP. Pedevilla, M. Fitzner, G. C. Sosso, and A. Michaelides pdf
2018ACS Catal. 8, 5038–5050Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy CatalystsM. T. Darby, R. Réocreux, E. C. H. Sykes, A. Michaelides, and M. Stamatakis pdf
2018Nat. Chem. 10, 376-377Sticky when wetJ. Chen and A. Michaelides pdf
2018J. Am. Chem. Soc. 140, 3277-3284Formation of Methane Hydrate in the Presence of Natural and Synthetic NanoparticlesS. J. Cox, D. J. F. Taylor, T. G. A. Youngs, A. K. Soper, T. S. Totton, R. G. Chapman, M. Arjmandi, M. G. Hodges, N. T. Skipper, and A.Michaelides pdf
2018Phys. Rev. B 97, 054303Development of a machine learning potential for grapheneP. Rowe, G. Csányi, D. Alfè, and A. Michaelides pdf
2018Proc. Natl. Acad. Sci. USA 115 (8), 1724-1729Fast and accurate quantum Monte Carlo for molecular crystalsA. Zen, J. G. Brandenburg, J. Klimeš, A. Tkatchenko, D. Alfè and A. Michaelidespdf
2018Nat. Chem. 10, 325-332Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C–H activationM. D. Marcinkowski, M. T. Darby, J. Liu, J. M. Wimble, F. R. Lucci, S. Lee, A. Michaelides, M. Flytzani-Stephanopoulos, M. Stamatakis, and E. Charles H. Sykespdf
2018Top. Catal. 61, 428-438Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom AlloysM. T. Darby, E. C. H. Sykes, A. Michaelides, and M. Stamatakispdf
2017Nat. Commun.
8, 2257
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleationM. Fitzner, G. C. Sosso, F. Pietrucci, S. Pipolo, and A. Michaelidespdf
2017J. Chem. Phys. 147, 164113Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivativesY. S. Al-Hamdani, A. Michaelides, and O. A. von Lilienfeldpdf
2017J. Chem. Phys. 147 (12), 121102Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces M. Fitzner, L. Joly, M. Ma, G. C. Sosso, A. Zen, and A. Michaelidespdf
2017Phys. Rev. B 96 (11), 115441What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfacesP. Pedevilla, M. Fitzner and A. Michaelidespdf
2017Phys. Rev. Lett. 119 , 126001Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on MetalsW. Fang, J. O. Richardson, J. Chen, X.-Z. Li, and A. Michaelidespdf
2017J. Chem. Phys. 147, 044710Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracyY. S. Al-Hamdani, M. Rossi, D. Alfè, T. Tsatsoulis, B. Ramberger, J. G. Brandenburg, A. Zen, G. Kresse, A. Grüneis, A. Tkatchenko, and A. Michaelidespdf
2017Angew. Chem. Int. Ed. 56, 8144-8148Encapsulation and Polymerization of White Phosphorus Inside
Single-wall Carbon Nanotubes
M. Hart, E. R. White, J. Chen, C. M. McGilvery, C. J. Pickard, A. Michaelides, A. Sella, M. S. P. Shaffer, and C. G. Salzmannpdf
2017J. Am. Chem. Soc. 139, 6403Water-ice analogues of polycyclic aromatic hydrocarbons: Water nanoclusters on Cu(111)M. L. Liriano, C. Gattinoni, E. A. Lewis, C. J Murphy, E. C. H. Sykes, and A. Michaelidespdf
2017J. Phys. Chem. A 121, 4139Performance of Van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic FrameworksB. Vlaisavljevich, J. Huck, Z. Hulvey, K. Lee, J. Mason, J. Neaton, J. Long, C. Brown, D. Alfè, A. Michaelides, and B. Smitpdf
2017J. Phys. Chem. Lett. 8, 1645Is High-Density Amorphous Ice Simply a 'Derailed' State along the Ice I to Ice IV Pathway?Jacob J. Shephard, S. Ling, G. C. Sosso, A. Michaelides, B. Slater, and C. G. Salzmannpdf
2017Phys. Rev. B 95, 094121Double-layer ice from first principlesJ. Chen, G. Schusteritsch, C. J. Pickard, C. G. Salzmann,s and A. Michaelidespdf
2017J. Chem. Phys. 146, 094701How strongly do hydrogen and water molecules stick to carbon nanomaterials?Y. S. Al-Hamdani, D. Alfè, and A. Michaelidespdf
2017J. Chem. Phys.A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surfaceT. Tsatsoulis, F. Hummel, D. Usvyat, M. Schütz, G. H. Booth, S. S. Binnie, M. J. Gillan, D. Alfè, A. Michaelides, A. Grüneispdf
2017Proc. Natl. Acad. Sci. USA 114, 195-197Melting the ice one layer at a timeA. Michaelides and B. Slaterpdf
2017Science 355, 367-371Active sites in heterogeneous ice nucleation—the example of K-rich feldsparsA. Kiselev, F. Bachmann, P. Pedevilla, S. J. Cox, A. Michaelides, D. Gerthsen, T. Leisnerpdf
2016Faraday Discuss., 195, 139Fundamentals: general discussionpdf
2016J. Chem. Phys. 145, 220401Editorial: The Future of Chemical Physics Conference 2016A. Michaelides, D. E. Manolopoulos, C. Vega, P. Hamm, D. W. Chandler, E. C. Brigham and M. I. Lesterpdf
2016J. Chem. Phys. 145, 211927 (2016)Ice formation on kaolinite: Insights from molecular dynamics simulationsGabriele C. Sosso, Gareth A. Tribello, Andrea Zen, Philipp Pedevilla and Angelos Michaelidespdf
2016Phys. Rev. B 94, 220102(R)Evidence for stable square ice from quantum Monte CarloJ. Chen, A. Zen, J. G. Brandenburg, D. Alfè, and A. Michaelidespdf
2016J. Phys. Chem. C, 120, 26402–26413 (2016)Toward Accurate Adsorption Energetics on Clay SurfacesA. Zen, L. M. Roch, S. J. Cox, X. L. Hu, S. Sorella, D. Alfè, and A. Michaelidespdf
2016Nature Materials 16, 461-466Structure of a model TiO2 photocatalytic interfaceH. 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. Thorntonpdf
2016Nature 537, 171-172Slippery when narrowA. Michaelidespdf
2016Phys. Rev. B 93, 241118(R)Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time stepA. Zen, S. Sorella, M. J. Gillan, A. Michaelides, D. Alfèpdf
2016J. Phys. Chem. Lett. 7, 2350Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on KaoliniteG. C. Sosso, T. Li, D. Donadio, G. A. Tribello, and A. Michaelidespdf
2016J. Phys. Chem. C 120, 13574Preparation, Structure, and Surface Chemistry of Ni–Au Single Atom AlloysZ.-T. Wang, M. T. Darby, A. J. Therrien†, M. El-Soda, A. Michaelides, M. Stamatakis, and E. C. H. Sykespdf
2016Chem. Rev. 116, 7698Water at InterfacesO. Björneholm, M. H. Hansen, A. Hodgson, L. Liu, D. T. Limmer, A. Michaelides, P. Pedevilla, J. Rossmeisl, H. Shen, G. Tocci, E. Tyrode, M. Walz, J. Werner, and H. Bluhmpdf
2016Chem. Rev. 116, 7078Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics SimulationsG. C. Sosso, J. Chen, S. J. Cox, M. Fitzner, P. Pedevilla, A. Zen, and A. Michaelidespdf
2016Nature Materials 15, 371 (2016)Materials modelling in LondonD. Ciudad and A. Michaelidespdf
2016J. Phys. Chem. Lett. 7, 2125 (2016)Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base PairsW. Fang, J. Chen, M. Rossi, Y.-X. Feng, X.-Z. Li and A. Michaelidespdf
2016Chem. Rev. 116, 7529 (2016)Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current ChallengesM. Ceriotti, W. Fang, P. G. Kusalik, R. H. McKenzie, A. Michaelides, M. A. Morales, T. E. Marklandpdf
2016B. Am. Meteorol. Soc.A blue-sky approach to understanding cloud formationB. Slater, A. Michaelides, C. G. Salzmann, and U. Lohmannpdf
2016J. Chem. Phys. 144, 130901 (2016)Perspective: How good is DFT for water?M. J. Gillan, D. Alfè, and A. Michaelidespdf
2016J. Phys. Chem. Lett. 7 , 1381 (2016)Strong coupling between nanofluidic transport and interfacial chemistry: how defect reactivity controls liquid/solid friction through hydrogen bondingL. Joly, G. Tocci, S. Merabia, and A. Michaelidespdf
2016J. Phys. Chem. C 120, 6704 (2016)Can Ice-like Structures Form on Non Ice-like Substrates? The Example of the K-feldspar MicroclineP. Pedevilla, S. Cox, B. Slater, and A. Michaelidespdf
2016J. Chem. Phys. 144 , 094703 (2016)The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanolM. 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. Sykespdf
2016ACS Nano 10, 2152 (2016)Atomic-Scale Picture of the Composition, Decay, and Oxidation of Two-Dimensional Radioactive FilmsA. Pronschinske, P. Pedevilla, B. Coughlin, C. J. Murphy, F. R. Lucci, M. A. Payne, A. J. Gellma, A. Michaelides, and E. C. H. Sykespdf
2016Phys. Rev. Lett. 116 , 025501 (2016)Monolayer ice from first principles: structures and phase transitionsJ. Chen, G. Schusteritsch, C. J. Pickard, C. G. Salzmann and A. Michaelidespdf
2016J. Phys. Chem. Lett. 7 , 480 (2016)Controlling Hydrogen Activation, Spillover, and Desorption with Pd-Au Single Atom AlloysF. Lucci, M. Darby, M. Mattera, C. Ivimey, A. Therrien, A. Michaelides, M. Stamatakis and E. C. Sykespdf
2016Nature Materials 15 , 66 (2016)Fast diffusion of water nanodroplets on grapheneM. Ma, G. Tocci, A. Michaelides and G. Aepplipdf
2016Annu. Rev. Chem. Biomol. Eng. (2016)The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy NexusA. Striolo, A. Michaelides and L. Jolypdf
2016J. Chem. Phys. 144, 154706 (2016)Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small moleculesY. Al-Hamdani, D. Alfè, O. A. von Lilienfeld, and A. Michaelidespdf
2015Faraday Discuss. 180 , 439 (2015)Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazoleC. Gattinoni and A. Michaelidespdf
2015J. Chem. Phys. 143 , 102601 (2015)Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and SurfacesA. Michaelides, T. J. Martinez, A. Alavi, G. Kresse and F. R. Manbypdf
2015Surface Science Reports 70 , 424 (2015)Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxidesC. Gattinoni and A. Michaelidespdf
2015Nature Materials 14 , 904 (2015)Enhancement of low-energy electron emission in 2D radioactive filmsA. Pronschinske, P. Pedevilla, C. J. Murphy, E. A. Lweis, F. R. Lucci, G. Brown, G. Pappas, A. Michaelides and E. C. H. Sykespdf
2015J. Phys. Chem. Lett. 6 , 4233 (2015)Stability of Complex Biomolecular Structures: Vander Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum EffectsM. Rossi, W. Fang and A. Michaelidespdf
2015J. Chem. Phys. 142 , 184705 (2015)Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layersS. J. Cox, S. M. Kathmann, B. Slater and A. Michaelidespdf
2015J. Chem. Phys. 142 , 181101 (2015)Communication: Water on hexagonal boron nitride from diffusion Monte CarloY. S. Al-Hamdani, M. Ma, D. Alfè, O. A. von Lilienfeld and A. Michaelidespdf
2015Faraday Discuss. 180 , 543 (2015)General discussionpdf
2015J. Am. Chem. Soc. 137 , 13658 (2015)The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and HydrophobicityM. Fitzner, G. C. Sosso, S. J. Cox and A. Michaelidespdf
2015J. Chem. Phys. 142 , 184704 (2015)Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicityS. J. Cox, S. M. Kathmann, B. Slater and A. Michaelidespdf
2014J. Phys. Chem. Lett. 5, 474 (2014)Solvent-Induced Proton Hopping at a Water-Oxide InterfaceG. Tocci and A. Michaelidespdf
2014Nano Lett. 14, 6872 (2014)Friction of water on graphene and hexagonal Boron Nitride from ab initio methods: very different slippage despite very similar interface structuresG. Tocci, L. Joly and A. Michaelidespdf
2014J. Chem. Phys. 141, 18C530 (2014)Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak bindingY. S. Al-Hamdani, D. Alfè, O. A. von Lilienfeld and A. Michaelidespdf
2014ACS Nano, 8 (10), 9905 (2014)Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at CoroneneE. R. M. Davidson, J. Klimeš, D. Alfè, and A. Michaelidespdf
2014J. Chem. Phys. 141, 014701 (2014)Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfacesC. J. Murphy, J. Carrasco, T. J. Lawton, M. L. Liriano, A. E. Baber, E. A. Lewis, A. Michaelides and E. C. H. Sykespdf
2014ACS Nano, 8 (5), 4827 (2014)Significant Quantum Effects in Hydrogen ActivationG. Kyriakou, E. R. M. Davidson, G. Peng, L. T. Roling, S. Singh, M. B. Boucher, M. D. Marcinkowski, M. Mavrikakis, A. Michaelides, and E. C. H. Sykespdf
2014J. Chem. Phys. 140, 174703 (2014)Benchmarking the performance of Density Functional Theory and Point Charge Force Fields in their Description of sI Methane Hydrate against Diffusion Monte CarloS. J. Cox, M. D. Towler, D. Alfè and A. Michaelidespdf
2014J. Chem. Phys. 140, 084704 (2014)Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfacesJ. Carrasco, W. Liu, A. Michaelides, and A. Tkatchenkopdf
2014J. Chem. Phys. 140, 041103 (2014)Ab initio simulations of hydrogen-bonded ferroelectrics: collective tunneling and the origin of geometrical isotope effectsK. T. Wikfeldt and A. Michaelidespdf
2013J. Chem. Phys. 139, 243702 (2013)Understanding the role of ions and water molecules in the NaCl dissolution processJ. Klimeš, D. R. Bowler and A. Michaelidespdf
2013Faraday Discuss. 167, 389 (2013)The Microscopic Features of Heterogeneous Ice Nucleation May Affect The Macroscopic Morphology of Atmospheric Ice CrystalsS. J. Cox, Z. Raza, S. M. Kathmann, B. Slater and A. Michaelidespdf
2013J. Chem. Phys. 139, 154702 (2013)On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressuresB. Santra, J. Klimeš, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car and M. Schefflerpdf
2013Nature Comm. 4, 2064 (2013)Quantum simulation of low-temperature metallic liquid hydrogenJ. Chen, X. Z. Li, Q. Zhang, M. I. J. Probert, C. J. Pickard, R. J. Needs, A. Michaelides, E. Wangpdf
2013J. Phys. Chem. Lett. 4, 1565 (2013)Quantum Effects in the Diffusion of Hydrogen on Ru(0001)E. McIntosh, K. Wikfeldt, J. Ellis, A. Michaelides, W. Allisonpdf
2013Phys. Chem. Chem. Phys. 15, 6344 (2013)Nature of proton transport in a water-filled carbon nanotube and in liquid waterJ. Chen, X. Z. Li, Q. Zhang, A. Michaelides, E. Wangpdf
2013J. Phys.:Condensed Matter 25, 085402 (2013)Classical and quantum ordering of protons in cold solid hydrogen under megabar pressuresX. Z. Li, B. Walker, M. I. J. Probert, C. J. Pickard, R. J. Needs and A. Michaelidespdf
2013J. Chem. Phys. 138, 024708 (2013)The role of van der Waals forces in water adsorption on metalsJ. Carrasco, J. Klimeš and A. Michaelidespdf
2013Faraday Discuss. 167, 455 (2013)General discussionpdf
2012J. Chem. Phys. 137, 120901 (2012)Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theoryJ. Klimeš and A. Michaelidespdf
2012Phys. Rev. B, 86 245405 (2012)Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals BondingW. Liu, J. Carrasco, B. Santra, A. Michaelides, M. Scheffler and A. Tkatchenkopdf
2012Phys. Chem. Chem. Phys. 14, 11846 (2012)Hydrogen-bonded assembly of methanol on Cu(111)T. J. Lawton, J. Carrasco, A. E. Baber, A. Michaelides, E. C. H. Sykespdf
2012J. Phys.: Condensed Matter 24, 424216 (2012)Improved description of soft layered materials with van der Waals density functional theoryG. Graziano, J. Klimeš, F. Fernandez-Alonso and A. Michaelidespdf
2012Phys. Rev. B 85, 167402 (2012)Reply to "Comment on 'Structure and dynamics of liquid water on rutile TiO2(110)' "L. M. Liu, C. Zhang, G. Thornton, and A. Michaelidespdf
2012Nature Mater. 11, 667 (2012)A molecular perspective of water at metal interfacesJ. Carrasco, A. Hodgson and A. Michaelidespdf
2012Surface and Interface Science (Volume 1+2), Wiley-VCH, Berlin (Ed. K. Wandelt) [link]II. Introduction to the Theory of metal surfacesA. Michaelides and M. Schefflerlink pdf
2012Phys. Chem. Chem. Phys. 14, 7944 (2012)Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatchS. J. Cox, S. M. Kathmann, J. A. Purton, M. J. Gillan, A. Michaelidespdf
2012Phys. Rev. B 85, 085425 (2012)Influence of water on the electronic structure of metal-supported graphene: Insights from van derWaals density functional theoryX. Z. Li, J. Feng, E. Wang, S. Meng, J. Klimeš and A. Michaelidespdf
2012Chem. Sci. 3, 93 (2012)Water-hydroxyl phases on an open metal surface: breaking the ice rulesM. Forster, R. Raval, J. Carrasco, A. Michaelides and A. Hodgsonpdf
2011Phys. Chem. Chem. Phys. 13, 19788 (2011)Proton ordering in cubic ice and hexagonal ice; a potential new ice phase-XIcZ. Raza, D. Alfè, C. G. Salzmann, J. Klimeš, A. Michaelides and B. Slaterpdf
2011Phys. Rev. Lett. 106, 026101 (2011)To wet or not to wet? Dispersion forces tip the balance for water-ice on metalsJ. Carrasco, B. Santra, J. Klimeš, and A. Michaelidespdf
2011Phys. Rev. Lett. 107, 256101 (2011)Visualization of Hydrogen-bonding and Associated Chirality in Methanol HexamersT. J. Lawton, J. Carrasco, A. E. Baber, A. Michaelides and E. C. H. Sykespdf
2011Phys. Rev. Lett. 106, 046103 (2011)c(2x2) Water-Hydroxyl Layer on Cu(110): A Wetting Layer Stabilized by Bjerrum defects.M. Forster, R. Raval, A. Hodgson, J. Carrasco, and A. Michaelidespdf
2011Phys. Chem. Chem. Phys. 13, 19988 (2011)Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theoryD. E. Starr, D. Pan, J. T. Newberg, M. Ammann, E. G. Wang, A. Michaelides and H. Bluhmpdf
2011Phys. Rev. Lett. 107, 185701 (2011)Hydrogen bonds and van der Waals forces in ice at ambient and high pressuresB. Santra, J. Klimeš, D. Alfè, B. Slater, A. Michaelides, R. Car and M. Schefflerpdf
2011Nature Mater. 10, 794-798 (2011)Large variation of vacancy formation energies in the surface of crystalline iceM. Watkins, D. Pan, E. G. Wang, A. Michaelides, J. VandeVondele and B. Slaterpdf
2011J. Phys. Chem. C 115, 46 (2011)The Energy of Hydroxyl Coadsorbed with Water on Pt(111)W. Lew, M. C. Crowe, C. T. Campbell, J. Carrasco and A. Michaelidespdf
2011Phys. Chem. Chem. Phys. 13, 13162 (2011)Initial stages of salt dissolution determined with ab intio molecular dynamicsL. Liu, A. Laio, and A. Michaelidespdf
2011Phys. Chem. Chem. Phys. 13, 12447 (2011)Trends in water monomer adsorption and dissociation on flat insulating surfacesX. L. Hu, J. Carrasco, J. Klimeš, and A. Michaelidespdf
2011ACS Nano, 5, 4562 (2011)Melting the Ice: On the Relation between Melting Temperature and Size for Nanoscale Ice CrystalsD. Pan, L. Liu, B. Slater, A. Michaelides, and E. Wangpdf
2011Phys. Rev. B 84, 003402 (2011)Adsorption and diffusion of water on graphene from first principlesJ. Ma, A. Michaelides, D. Alfè, L. Schimka, G. Kresse, and E. Wangpdf
2011Phys. Rev. B 83, 195131 (2011)Van der Waals density functionals applied to solidsJ. Klimeš, D. R. Bowler, and A. Michaelidespdf
2011J. Chem. Phys. 134, 134701 (2011)Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculationsJ. Ma, A. Michaelides, and D. Alfèpdf
2011Proc. Natl. Acad. Sci. USA 108, 6369 (2011)Quantum nature of the hydrogen bondX. Z. Li, B. Walker and A. Michaelidespdf
2011Surf. Sci. 605, 689 (2011)Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surfaceC. Zhang and A. Michaelidespdf
2011Phys. Chem. Chem. Phys. 13, 22 (2011)Theory of gold on ceriaC. Zhang, A. Michaelides, and S. J. Jenkinspdf
2010J. Chem. Phys. 133, 174306 (2010)Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamicsB. Walker and A. Michaelidespdf
2010J. Am. Chem. Soc. 132, 2175 (2010)Positive Charge States and Possible Polymorphism of Gold: Nanoclusters on Reduced CeriaC. Zhang, A. Michaelides, D. A. King, and S. J. Jenkinspdf
2010Phys. Rev. Lett. 104, 066102 (2010)Quantum nature of the proton in water-hydroxyl overlayers on metal surfacesX. Li, M. I. J. Probert, A. Alavi, and A. Michaelidespdf
2010J. Phys.: Condensed Matter 22, 074209 (2010)Surface energy and surface proton order of the ice Ih basal and prism surfacesD. Pan, L. Liu, G. A. Tribello, B. Slater, A. Michaelides, and E. Wangpdf
2010J. Phys.: Condensed Matter 22, 074203 (2010)A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processesJ. Klimeš, D. R. Bowler, and A. Michaelidespdf
2010J. Phys.: Condensed Matter 22, 022201 (2010)Chemical accuracy for the van der Waals density functionalJ. Klimeš, D. R. Bowler, and Angelos Michaelidespdf
2010Surf. Sci. 604, 111 (2010)The kaolinite (001) polar basal planeX. L. Hu and A. Michaelidespdf
2010Phys. Rev. B. 82, 161415(R) (2010)Structure and dynamics of liquid water on rutile TiO2(110)L. Liu, C. Zhang, G. Thornton, and A. Michaelidespdf
2010Phys. Chem. Chem. Phys. 12, 3953 (2010)Proton transfer in adsorbed water dimersX. L. Hu, J. Klimeš, and A. Michaelidespdf
2010Phys. Rev. B 81, 153410 (2010)Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110)E. R. M. Davidson, A. Alavi, and A. Michaelidespdf
2009Phys. Rev. B 80, 075424 (2009)Oxygen adsorption structures on Ag(111)J. Schnadt, J. Knudsen, X. Liang Hu, A. Michaelides, R. T. Vang, K. Reuter, Z. Li, E. Lægsgaard, M. Scheffler, and F. Besenbacherpdf
2009J. Chem. Phys. 131, 124509 (2009)Coupled cluster benchmarks of water monomers and dimers extracted from DFT liquid water: the importance of monomer deformationsB. Santra, A. Michaelides, and M. Schefflerpdf
2009Nature Mater. 8, 427 (2009)A one-dimensional ice structure built from pentagonsJ. Carrasco, A. Michaelides, M. Forster, S. Haq, R. Raval, and A. Hodgsonpdf
2009Phys. Rev. B 80, 033407 (2009)Stone-Wales defects in graphene and other planar sp 2 -bonded materialsJ. Ma, D. Alfè, A. Michaelides, and E. Wangpdf
2009Phys. Rev. B 79, 075433 (2009)Oxygen vacancy clusters on ceria: Decisive role of cerium f electronsC. Zhang, A. Michaelides, D.A. King, S.J. Jenkinspdf
2009J. Chem. Phys. 130, 234702 (2009)Interfacial Water: A First Principles Molecular Dynamics Study of a Nanoscale Water Film on SaltL. Liu, M. Krack, and A. Michaelidespdf
2009J. Chem. Phys. 130, 154303 (2009)The water-benzene interaction: insight from electronic structure theoriesJ. Ma, D. Alfè, A. Michaelides, and E. Wangpdf
2009Faraday Discuss. 141, 277 (2009)On thin ice: surface order and disorder during pre-meltingC. L. Bishop, D. Pan, L.M. Liu, G. A. Tribello, A. Michaelides, E. G. Wang and B. Slaterpdf
2009J. Phys. Chem. C 113 6411-6417 (2009)Anchoring Sites for Initial Au Nucleation on CeO2{111}: O Vacancy versus Ce VacancyC. Zhang, A. Michaelides, D.A. King, S.J. Jenkinspdf
2009J. Chem. Phys. 130, 184707 (2009)Insight from first principles into the nature of the bonding between water molecules and 4d metal surfacesJ. Carrasco, A. Michaelides, and M. Schefflerpdf
2009Phys. Rev. Lett. 103, 026101 (2009)Local Investigation of Femtosecond Laser Induced Dynamics of Water Nanoclusters on Cu(111)M. Mehlhorn, J. Carrasco, A. Michaelides, and K. Morgensternpdf
2008Phys. Rev. Lett. 101, 155703 (2008)Surface energy and surface proton order of ice IhD. Pan, L. Liu, G. A. Tribello, B. Slater, A. Michaelides, and E. Wangpdf
2008Phys. Rev. Lett. 101, 136102 (2008)Manipulation and control of hydrogen bond dynamics in absorbed ice nanoclustersH. Gawronski, J. Carrasco, A. Michaelides, and K. Morgensternpdf
2008Chemistry World, Vol 5, Issue 8, 36 (2008)Water, water everywhere?A. Michaelides
2008J. Chem. Phys. 129, 194708 (2008)Electronic Structure of Gold Atoms on Stoichiometric and Defective Ceria SurfacesC. Zhang, A. Michaelides, D. A. King, and S. J. Jenkinspdf
2008J. Am. Chem. Soc. 130, 8572 (2008)Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab Initio Molecular DynamicsL. Liu, M. Krack, and A. Michaelidespdf
2008Surf. Sci.602, L135 (2008)How strong is the bond between water and salt?B. Li, A. Michaelides, and M. Schefflerpdf
2008Surf. Sci. 602, 960 (2008)Water on the hydroxylated (001) surface of kaolinite: From monomer adsorption to a flat 2D wetting layerX.L. Hu and A. Michaelidespdf
2008J. Chem. Phys. 129, 194111 (2008)On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactionsB. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Schefflerpdf
2007Nature Mater. 6, 597 (2007)Ice nanoclusters at hydrophobic metal surfacesA. Michaelides and K. Morgensternpdf
2007Surf. Sci. 601, 3529 (2007)The unhappy marriage of transition and noble metal atoms: A new way to enhance catalytic activity? (A perspective on: "When adding an unreactive metal enhances catalytic activity: NOx decomposition over silver-rhodium bimetallic surfaces" by O.R. Inderwildi, S.J. Jenkins, D.A. King)A. Michaelidespdf
2007J. Chem. Phys. 127, 184104 (2007)On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limitB. Santra, A. Michaelides, and M. Schefflerpdf
2007Faraday Disc. 136, 287 (2007)
& General Discussion: Davey et al. Faraday Disc. 136, 309 (2007)
Simulating ice nucleation, one molecule at a time with the "DFT microscope"A. Michaelidespdf
2007Phys. Rev. B 76, 075401 (2007)Density functional theory study of flat and stepped NaCl(001)B. Li, A. Michaelides, and M. Scheffler
2007Surf. Sci. 601, 5378 (2007)Ice formation on kaolinite: Lattice match or amphoterism?X.L. Hu and A. Michaelidespdf
2006Phys. Rev. Lett. 96, 146101 (2006)Revisiting the structure of the p(4 x 4) surface oxide on Ag(111)J. Schnadt, A. Michaelides, J. Knudsen, R.T. Vang, K. Reuter, E. Laegsgaard, M. Scheffler, and F. Besenbacherpdf
2006Applied Physics A 85, 415 (2006)Density functional theory simulations of water-metal interfaces: Waltzing waters, a novel 2D ice phase, and moreA. Michaelidespdf
2006Phys. Rev. Lett. 97, 046802 (2006)"Textbook" adsorption at "non-textbook" adsorption sites: Halogen atoms on alkali halide surfacesB. Li, A. Michaelides, and M. Schefflerpdf
2005J. Vac. Sci. Technol. A 23, 1487 (2005)When Seeing is Not Believing: Oxygen on Ag(111), a Simple Adsorption System?A. Michaelides, K. Reuter, and M. Schefflerpdf
2004Phys. Rev. B. 69, 075409 (2004)A First Principles Study of H2O diffusion on a metal surface: H2O on Al{100}A. Michaelides, V.A. Ranea, P.L. de Andres, and D.A. Kingpdf
2004Phys. Rev. B. 69, 113404 (2004)Insight into H2O-ice adsorption and dissociation on metal surfaces from first principles simulationsA. Michaelides, A. Alavi, and D.A. Kingpdf
2004Phys. Rev. Lett. 92, 136104 (2004)Water dimer diffusion on Pd{111} assisted by H-bond donor-acceptor tunnelling exchangeV.A. Ranea, A. Michaelides, R. Ramirez, J.A. Verges, P.L. de Andres, and D.A. Kingpdf
2004Phys. Rev. B. 69, 205411 (2004)A DFT study of the interaction of monomeric water with the Ag{111} surfaceV.A. Ranea, A. Michaelides, R. Ramirez, J.A. Verges, P.L. de Andres, and D.A. Kingpdf
2004To appear in Properties of Single Molecules on Crystal SurfacesExploring the catalytic activity of a noble metal: The Ag catalyzed ethylene epoxidation reactionM.-L. Bocquet and A. Michaelides
2004Phys. Rev. Lett. 93, 116101 (2004)Novel water overlayer growth on Pd{111} characterized with STM and DFTJ. Cerda, A. Michaelides, M.-L. Bocquet, P. J. Feibelman, T. Mitsui, M. Rose, E. Fomine, and M. Salmeronpdf
2003J. Am. Chem. Soc. 125, 2746 (2003)Different surface chemistries of water on Ru{0001}: From monomer adsorption to partially dissociated bilayers.A. Michaelides, A. Alavi, and D. A. Kingpdf
2003J. Am. Chem. Soc. 125, 3704 (2003)Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces.A. Michaelides, Z.-P. Liu, C.J. Zhang, A. Alavi, D. A. King, and P. Hupdf
2003J. Am. Chem. Soc. 125, 5620 (2003)New insights into ethene epoxidation on two oxidized Ag{111} surfacesM.-L. Bocquet, A. Michaelides, D. Loffreda, P. Sautet, A. Alavi, and D. A. Kingpdf
2003Phys. Rev. Lett. 90, 216102 (2003)A general model for water monomer adsorption on close-packed transition and noble metal surfacesA. Michaelides, V.A. Ranea, P.L. de Andres, and D.A. Kingpdf
2003Phys. Rev. Lett. 90, 246103 (2003)Resolution of an ancient surface science anomaly: Work function change induced by N adsorption on W{100}A. Michaelides, P. Hu, M.-H. Lee, A. Alavi, and D.A. Kingpdf
2003Phys. Rev. B 68, 075413 (2003)Initial stages in the oxidation and reduction of the (4x4) surface-oxide phase on Ag{111}: A combined DFT and STM simulation studyM.-L. Bocquet, A. Michaelides, P. Sautet, and D.A. Kingpdf
2002Chem. Phys. Lett. 367, 344 (2002)Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{111}A. Michaelides, M.-L. Bocquet, P. Sautet, A. Alavi, and D. A. Kingpdf
2002Irish Scientist Yearbook, 2002Predicting reaction barriers of catalytic reactionsA. Michaelides and D. A. King
2001J. Chem. Phys. 114, 513 (2001)A density functional theory study of hydroxyl and the intermediate in the water formation reaction on Pt{111}A. Michaelides and P. Hupdf
2001Irish Scientist Yearbook, 2001Catalysis and the secret world of atomsA. Michaelides and P. Hu
2001J. Chem. Phys. 114, 2523 (2001)Softened C-H modes of adsorbed methyl & their implications for dehydrogenation: an ab initio studyA. Michaelides and P. Hupdf
2001J. Am. Chem. Soc. 123, 4235 (2001)Catalytic water formation on Pt: a first-principles studyA. Michaelides and P. Hupdf
2001J. Chem. Phys. 114, 5792 (2001)A density functional theory study of the reaction of C+O, C+N and C+H on close packed metal surfacesA. Michaelides and P. Hupdf
2001Theoretical Aspects of Heterogeneous Catalysis, Kluwer, 2001The valency effect on reaction pathways in heterogeneous catalysisA. Michaelides and P. Hu
2001J. Chem. Phys. 115, 8570 (2001)Hydrogenation of S to H2S on Pt(111): A first-principles studyA. Michaelides and P. Hupdf
2000J. Am. Chem. Soc. 122, 9866 (2000)Insight into microscopic reaction pathways in heterogeneous catalysisA. Michaelides and P. Hupdf
2000J. Chem. Phys. 112, 6006 (2000)A density functional theory study of CH2 and H adsorption on Ni{111}A. Michaelides and P. Hupdf
2000J. Chem. Phys. 112, 8120 (2000)A first principles study of CH3 dehydrogenation on Ni{111}A. Michaelides and P. Hu.pdf
1999Surf. Sci. 437, 362 (1999)Methyl chemisorption and three-centre bonding on Ni{111}: A density functional theory studyA. Michaelides and P. Hupdf
1999J. Chem. Phys. 111, 1343 (1999)Physical origin of the high reactivity of subsurface hydrogen in heterogeneous catalysisA. Michaelides, P. Hu, and A. Alavipdf
PhD thesisDensity-Functional Theory and Quantum Chemistry Studies on "dry" and "wet" NaCl(001)B. Lipdf
PhD thesisDensity-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds in WaterB. Santrapdf
PhD thesisRealistic Modelling of Water/Solid Interfaces from  Ab Initio Molecular DynamicsG. Toccipdf
PhD thesisTowards an accurate theoretical description of surface processesJ. Klimespdf
PhD thesisFirst Principles Studies of Water and Ice on Oxide SurfacesX. L. Hupdf