Publisher |
Publication title |
Author(s) |
PDF |
Submitted and In Press |
| Textbook of Surface and Interface Science, Volume I (Ed. K. Wandelt) (in press) |
An Introduction to the Theory of Crystalline Elemental Solids and their Surfaces |
A. Michaelides and M. Scheffler |
[pdf] |
| Phys. Chem. Chem. Phys., 2012 (accepted) |
Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch |
S. J. Cox, S. M. Kathmann, J. A. Purton, M. J. Gillan, A. Michaelides |
[pdf] |
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2012 |
| Phys. 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. Michaelides |
[pdf] |
| Phys. Rev. B 85, 085425 (2012) |
Influence of water on the electronic structure of metal-supported graphene:
Insights from van derWaals density functional theory |
X. Li, J. Feng, E. Wang, S. Meng, J. Klimeš and A. Michaelides |
[pdf] |
| Chem. Sci. 3, 93 (2012) |
Water-hydroxyl phases on an open metal surface: breaking the ice rules |
M. Forster, R. Raval, J. Carrasco, A. Michaelides and A. Hodgson |
[pdf] |
2011 |
| Phys. Rev. Lett. 107, 256101 (2011) |
Visualization of Hydrogen-bonding and Associated Chirality in Methanol Hexamers |
T. J. Lawton, J. Carrasco, A. E. Baber, A. Michaelides and E. C. H. Sykes |
[pdf] |
| Phys. Chem. Chem. Phys. 13, 19788 (2011) |
Proton ordering in cubic ice and hexagonal ice; a potential new ice phase-XIc |
Z. Raza, D. Alfè, C. G. Salzmann, J. Klimeš, A. Michaelides and B. Slater |
[pdf] |
| Phys. Chem. Chem. Phys. 13, 19988 (2011) |
Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory |
D. E. Starr, D. Pan, J. T. Newberg, M. Ammann, E. G. Wang, A. Michaelides and H. Bluhm |
[pdf] |
| Phys. Rev. Lett. 107, 185701 (2011) |
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures |
B. Santra, J. Klimeš, D. Alfè, B. Slater, A. Michaelides, R. Car and M. Scheffler |
[pdf] |
| Nature Mater. 10, 794-798 (2011) |
Large variation of vacancy formation energies in the surface of crystalline ice |
M. Watkins, D. Pan, E. G. Wang, A. Michaelides, J. VandeVondele and B. Slater |
[pdf] |
| J. 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. Michaelides |
[pdf] |
| Phys. Chem. Chem. Phys. 13, 13162 (2011) |
Initial stages of salt dissolution determined with ab intio molecular dynamics
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Li-Min Liu, Alessandro Laio and Angelos Michaelides |
[pdf] |
| Phys. Chem. Chem. Phys. 13, 12447 (2011) |
Trends in water monomer adsorption and dissociation on flat insulating surfaces
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Xiao Liang Hu, Javier Carrasco, Jiří Klimeš and Angelos Michaelides |
[pdf] |
| ACS Nano, 5, 4562 (2011) |
Melting the Ice: On the Relation between Melting Temperature and Size for Nanoscale Ice Crystals
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Ding Pan, Li-Min Liu, Ben Slater, Angelos Michaelides and Enge Wang |
[pdf] |
| Phys. Rev. B 84, 003402 (2011)
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Adsorption and diffusion of water on graphene from first principles
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Jie Ma, Angelos Michaelides, Dario Alfè, Laurids Schimka, Georg Kresse, and Enge Wang |
[pdf] |
| Phys. Rev. B 83, 195131 (2011)
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Van der Waals density functionals applied to solids
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Jiří Klimeš, David R. Bowler and Angelos Michaelides |
[pdf] |
| J. Chem. Phys. 134, 134701 (2011)
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Binding of hydrogen on benzene, coronene, and graphene from quantum
Monte Carlo calculations
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Jie Ma, Angelos Michaelides and Dario Alfè |
[pdf] |
| Proc. Natl. Acad. Sci. USA 108, 6369 (2011) |
Quantum nature of the hydrogen bond
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Xin-Zheng Li, Brent Walker and Angelos Michaelides |
[pdf] |
| Surf. Sci. 605, 689 (2011) |
Quantum nuclear effects on the location of hydrogen above and below the palladium (100) surface
|
C. Zhang and A. Michaelides |
[pdf] |
| Phys. Rev. Lett. 106, 046103 (2011) |
c(2x2) Water-Hydroxyl Layer on Cu(110): A Wetting Layer
Stabilized by Bjerrum defects.
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Matthew Forster, Rasmita Raval, Andrew Hodgson, Javier Carrasco and Angelos Michaelides
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[pdf] |
| Phys. Rev. Lett. 106, 026101 (2011) |
To wet or not to wet?
Dispersion forces tip the balance for water-ice on
metals
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Javier Carrasco, Biswajit Santra,
Jiří Klimeš and Angelos Michaelides
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[pdf] |
| Phys. Chem. Chem. Phys. 13, 22 (2011) |
Theory of gold on ceria |
Changjun Zhang, Angelos Michaelides, and Stephen J. Jenkins |
[pdf] |
2010 |
| J. Chem. Phys. 133, 174306 (2010) |
Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics |
Brent Walker and Angelos Michaelides |
[pdf] |
| Phys. Rev. B. 82, 161415(R) (2010) |
Structure and dynamics of liquid water on rutile TiO2(110) |
Li-Min Liu, Changjun Zhang, Geoff Thornton, and Angelos Michaelides |
[pdf] |
| Phys. Rev. B 81, 153410 (2010) |
Dynamics of quantum tunneling: Effects on the rate and transition path of OH on Cu(110) |
Erlend R. M. Davidson, Ali Alavi, and Angelos Michaelides |
[pdf] |
| Phys. Chem. Chem. Phys. 12, 3953 (2010) |
Proton transfer in adsorbed water dimers |
Xiao Liang Hu, Jiri Klimeš, and Angelos Michaelides |
[pdf] |
| J. Am. Chem. Soc. 132, 2175 (2010) |
Positive Charge States and Possible Polymorphism of Gold: Nanoclusters on Reduced Ceria |
Changjun Zhang, Angelos Michaelides, David A. King, and Stephen J. Jenkins |
[pdf] |
| Phys. Rev. Lett. 104, 066102 (2010) |
Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces |
Xin-Zheng Li, Matthew I. J. Probert, Ali Alavi, and Angelos Michaelides |
[pdf] |
| J. Phys.: Condensed Matter 22, 074209 (2010) |
Surface energy and surface proton order of the ice Ih basal and prism surfaces |
Ding Pan, Li-Min Liu, Gareth A. Tribello, Ben Slater, Angelos Michaelides and Enge Wang |
[pdf] |
| J. Phys.: Condensed Matter 22, 074203 (2010) |
A critical assessment of theoretical methods for finding reaction
pathways and transition states of surface processes |
Jiri Klimeš, David R. Bowler and Angelos Michaelides |
[pdf] |
| J. Phys.: Condensed Matter 22, 022201 (2010) |
Chemical accuracy for the van der Waals density functional |
Jiri Klimeš, David R. Bowler and Angelos Michaelides |
[pdf] |
| Surf. Sci. 604, 111 (2010) |
The kaolinite (001) polar basal plane |
Xiao Liang Hu and Angelos Michaelides |
[pdf] |
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2009 |
| Phys. Rev. Lett. 103, 026101 (2009) |
Local Investigation of Femtosecond Laser Induced Dynamics of Water Nanoclusters on Cu(111) |
Michael Mehlhorn, Javier Carrasco, Angelos Michaelides, and Karina Morgenstern |
[pdf] |
| Phys. Rev. B 80, 075424 (2009) |
Oxygen adsorption structures on Ag(111) |
Joachim Schnadt, Jan Knudsen, Xiao Liang Hu, Angelos Michaelides, Ronnie T. Vang,
Karsten Reuter, Zheshen Li, Erik Lægsgaard, Matthias Scheffler and Flemming Besenbacher |
[pdf] |
| J. Chem. Phys. 131, 124509 (2009) |
Coupled cluster benchmarks of water monomers and dimers
extracted from DFT liquid water: the importance of monomer deformations |
Biswajit Santra, Angelos Michaelides and Matthias Scheffler |
[pdf] |
| Nature Mater. 8, 427 (2009) |
A one-dimensional ice structure built from pentagons |
Javier Carrasco, Angelos Michaelides, Matthew Forster, Sam Haq, Rasmita Raval and Andrew Hodgson |
[pdf] |
| Phys. Rev. B 80, 033407 (2009) |
Stone-Wales defects in graphene and other planar sp2-bonded materials |
Jie Ma, Dario Alfè, Angelos Michaelides and Enge Wang |
[pdf] |
| J. Chem. Phys. 130, 184707 (2009) |
Insight from first principles into the nature of the bonding
between water molecules and 4d metal surfaces |
Javier Carrasco, Angelos Michaelides and Matthias Scheffler |
[pdf] |
| J. Chem. Phys. 130, 234702 (2009) |
Interfacial Water: A First Principles Molecular Dynamics Study of a
Nanoscale Water Film on Salt |
Li-Min Liu, Matthias Krack, Angelos Michaelides |
[pdf] |
| J. Chem. Phys. 130, 154303 (2009) |
The water-benzene interaction: insight from electronic structure theories |
Jie Ma, Dario Alfè, Angelos Michaelides, and Enge Wang |
[pdf] |
| Faraday Discuss. 141, 277 (2009) |
On thin ice: surface order and disorder during pre-melting |
C. L. Bishop, D. Pan, L.M. Liu, G. A. Tribello, A. Michaelides, E. G. Wang and B. Slater |
[pdf] |
| Phys. Rev. B 79, 075433 (2009) |
Oxygen vacancy clusters on ceria: Decisive role of cerium f electrons |
C. Zhang, A. Michaelides, D.A. King, S.J. Jenkins |
[pdf] |
| J. Phys. Chem. C 113 6411-6417 (2009) |
Anchoring Sites for Initial Au Nucleation on CeO2{111}: O Vacancy versus Ce Vacancy |
C. Zhang, A. Michaelides, D.A. King, S.J. Jenkins |
[pdf] |
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2008 |
| J. 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 interactions |
B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler |
[pdf] |
| Phys. Rev. Lett. 101, 155703 (2008) |
Surface energy and surface proton order of ice Ih |
Ding Pan, Li-Min Liu, Gareth A. Tribello, Ben Slater, Angelos Michaelides and Enge Wang |
[pdf] |
| Phys. Rev. Lett. 101, 136102 (2008) |
Manipulation and control of hydrogen bond dynamics in absorbed ice nanoclusters |
Heiko Gawronski, Javier Carrasco, Angelos Michaelides and Karina Morgenstern |
[pdf] |
| Chemistry World, Vol 5, Issue 8, 36 (2008) |
Water, water everywhere? |
Angelos Michaelides |
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| J. Chem. Phys. 129, 194708 (2008) |
Electronic Structure of Gold Atoms on Stoichiometric and Defective Ceria Surfaces |
Changjun Zhang, Angelos Michaelides, David A. King, and Stephen J. Jenkins |
[pdf] |
| J. Am. Chem. Soc. 130, 8572 (2008) |
Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab Initio Molecular Dynamics |
Limin Liu, Matthias Krack and Angelos Michaelides |
[pdf] |
| Surf. Sci.602, L135 (2008) |
How strong is the bond between water and salt? |
Bo Li, A. Michaelides and M. Scheffler |
[pdf] |
| Surf. Sci. 602, 960 (2008) |
Water on the hydroxylated (001) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer |
X.L. Hu and A. Michaelides |
[pdf] |
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2007 |
| Surf. Sci. 601, 5378 (2007) |
Ice formation on kaolinite: Lattice match or amphoterism? |
X.L. Hu and A. Michaelides |
[pdf] |
| Surf. 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. Michaelides |
[pdf] |
| J. 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 limit |
B. Santra, A. Michaelides, and M. Scheffler |
[pdf] |
| Nature Mater. 6, 597 (2007) |
Ice nanoclusters at hydrophobic metal surfaces |
A. Michaelides and K. Morgenstern |
[pdf] |
| Phys. Rev. B 76, 075401 (2007) |
Density functional theory study of flat and stepped NaCl(001) |
B. Li, A. Michaelides, and M. Scheffler |
[pdf] |
Faraday 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. Michaelides |
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2006 |
| Phys. Rev. Lett. 97, 046802 (2006) |
"Textbook" adsorption at "non-textbook" adsorption sites: Halogen atoms on alkali halide surfaces |
B. Li, A. Michaelides, and M. Scheffler |
[pdf] |
| Applied Physics A 85, 415 (2006) |
Density functional theory simulations of water-metal interfaces: Waltzing waters, a novel 2D ice phase, and more |
A. Michaelides |
[pdf] |
| Phys. 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. Besenbacher |
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2005 |
| J. 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. Scheffler |
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2004 Michaelides publications prior to 2005 |
| Phys. 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. King |
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| Phys. Rev. B. 69, 113404 (2004) |
Insight into H2O-ice adsorption and dissociation on metal surfaces from first principles simulations |
A. Michaelides, A. Alavi, and D.A. King |
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| Phys. Rev. Lett. 92, 136104 (2004) |
Water dimer diffusion on Pd{111} assisted by H-bond donor-acceptor tunnelling exchange |
V.A. Ranea, A. Michaelides, R. Ramirez, J.A. Verges, P.L. de Andres, and D.A. King |
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| Phys. Rev. B. 69, 205411 (2004) |
A DFT study of the interaction of monomeric water with the Ag{111} surface |
V.A. Ranea, A. Michaelides, R. Ramirez, J.A. Verges, P.L. de Andres, and D.A. King |
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| To appear in Properties of Single Molecules on Crystal Surfaces |
Exploring the catalytic activity of a noble metal: The Ag catalyzed ethylene epoxidation reaction |
M.-L. Bocquet and A. Michaelides |
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| Phys. Rev. Lett. 93, 116101 (2004) |
Novel water overlayer growth on Pd{111} characterized with STM and DFT |
J. Cerda, A. Michaelides, M.-L. Bocquet, P. J. Feibelman, T. Mitsui, M. Rose, E. Fomine, and M. Salmeron |
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2003 |
| J. 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. King |
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| J. 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. Hu |
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| J. Am. Chem. Soc. 125, 5620 (2003) |
New insights into ethene epoxidation on two oxidized Ag{111} surfaces |
M.-L. Bocquet, A. Michaelides, D. Loffreda, P. Sautet, A. Alavi, and D. A. King |
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| Phys. Rev. Lett. 90, 216102 (2003) |
A general model for water monomer adsorption on close-packed transition and noble metal surfaces |
A. Michaelides, V.A. Ranea, P.L. de Andres, and D.A. King |
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| Phys. 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. King |
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| Phys. 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 study |
M.-L. Bocquet, A. Michaelides, P. Sautet, and D.A. King |
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2002 |
| Chem. 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. King |
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| Irish Scientist Yearbook, 2002 |
Predicting reaction barriers of catalytic reactions |
A. Michaelides and D. A. King |
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2001 |
| J. 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. Hu |
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| J. Chem. Phys. 114, 2523 (2001) |
Softened C-H modes of adsorbed methyl & their implications for dehydrogenation: an ab initio study |
A. Michaelides and P. Hu |
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| J. Am. Chem. Soc. 128, 4235 (2001) |
Catalytic water formation on Pt: a first-principles study |
A. Michaelides and P. Hu |
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| J. 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 surfaces |
A. Michaelides and P. Hu |
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| Theoretical Aspects of Heterogeneous Catalysis, Kluwer, 2001 |
The valency effect on reaction pathways in heterogeneous catalysis |
A. Michaelides and P. Hu |
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| J. Chem. Phys. 115, 8570 (2001) |
Hydrogenation of S to H2S on Pt(111): A first-principles study |
A. Michaelides and P. Hu |
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| Irish Scientist Yearbook, 2001 |
Catalysis and the secret world of atoms |
A. Michaelides and P. Hu |
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2000 |
| J. Chem. Phys. 112, 6006 (2000) |
A density functional theory study of CH2 and H adsorption on Ni{111} |
A. Michaelides and P. Hu |
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| J. Chem. Phys. 112, 8120 (2000) |
A first principles study of CH3 dehydrogenation on Ni{111} |
A. Michaelides and P. Hu. |
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| J. Am. Chem. Soc. 122, 9866 (2000) |
Insight into microscopic reaction pathways in heterogeneous catalysis |
A. Michaelides and P. Hu |
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1999 |
| J. Chem. Phys. 111, 1343 (1999) |
Physical origin of the high reactivity of subsurface hydrogen in heterogeneous catalysis |
A. Michaelides, P. Hu, and A. Alavi |
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| Surf. Sci. 437, 362 (1999) |
Methyl chemisorption and three-centre bonding on Ni{111}: A density functional theory study |
A. Michaelides and P. Hu |
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Theses |
| PhD thesis |
Towards an accurate theoretical description of surface processes |
Jiri Klimes |
[pdf] |
| PhD thesis |
Density-Functional Theory Exchange-Correlation Functionals for Hydrogen Bonds
in Water |
Biswajit Santra |
[pdf] |
| PhD thesis |
Density-Functional Theory and Quantum Chemistry Studies on "dry" and "wet" NaCl(001) |
Bo Li |
[pdf] |
| PhD thesis |
First Principles Studies of Water and Ice on Oxide Surfaces |
Xiao Liang Hu |
[pdf] |
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