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  • Currently displaying 181 - 200 of 275 publications
Author(s)
Publication title
Journal Name
Publication year
Ab initio simulations of wet and dry interfaces
A Michaelides
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
245
Water and ice at surfaces
A Michaelides
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
246
Adsorption of organic molecules at metal and metal-oxide surfaces: Theoretical challenges, concepts, and insights
M Scheffler, W Liu, J Carrasco, B Santra, A Michaelides, A Tkatchenko, R Schlesinger, Y Xu, OT Hofmann, S Winkler, J Frisch, J Niederhausen, A Vollmer, S Blumstengel, P Rinke, F Henneberger, N Koch
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
245
Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding
W Liu, J Carrasco, B Santra, A Michaelides, M Scheffler, A Tkatchenko
Physical Review B - Condensed Matter and Materials Physics
(2012)
86
(doi: 10.1103/PhysRevB.86.245405)
Improved description of soft layered materials with van der Waals density functional theory
G Graziano, J Klimeš, F Fernandez-Alonso, A Michaelides
Journal of Physics: Condensed Matter
(2012)
24
(doi: 10.1088/0953-8984/24/42/424216)
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.
J Klimeš, A Michaelides
Journal of Chemical Physics
(2012)
137
(doi: 10.1063/1.4754130)
Hydrogen-bonded assembly of methanol on Cu(111).
TJ Lawton, J Carrasco, AE Baber, A Michaelides, ECH Sykes
Phys Chem Chem Phys
(2012)
14
(doi: 10.1039/c2cp41875d)
A molecular perspective of water at metal interfaces.
J Carrasco, A Hodgson, A Michaelides
Nat Mater
(2012)
11
(doi: 10.1038/NMAT3354)
Non-hexagonal ice at hexagonal surfaces: The role of lattice mismatch
SJ Cox, SM Kathmann, JA Purton, MJ Gillan, A Michaelides
Phys Chem Chem Phys
(2012)
14
(doi: 10.1039/c2cp23438f)
Reply to "comment on 'Structure and dynamics of liquid water on rutile TiO 2(110)'"
LM Liu, C Zhang, G Thornton, A Michaelides
Physical Review B - Condensed Matter and Materials Physics
(2012)
85
(doi: 10.1103/physrevb.85.167402)
Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory
X Li, J Feng, E Wang, S Meng, J Klime, A Michaelides
Physical Review B
(2012)
85
(doi: 10.1103/physrevb.85.085425)
Water- hydroxyl phases on an open metal surface: breaking the ice rules
M Forster, R Raval, J Carrasco, A Michaelides, A Hodgson
Chem. Sci.
(2012)
3
(doi: 10.1039/c1sc00355k)
Visualization of Hydrogen Bonding and Associated Chirality in Methanol Hexamers
TJ Lawton, J Carrasco, AE Baber, A Michaelides, ECH Sykes
Phys Rev Lett
(2011)
107
(doi: 10.1103/physrevlett.107.256101)
The energy of hydroxyl coadsorbed with water on Pt(111)
W Lew, MC Crowe, CT Campbell, J Carrasco, A Michaelides
The Journal of Physical Chemistry C
(2011)
115
(doi: 10.1021/jp207350r)
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
B Santra, J Klimeš, D Alfè, A Tkatchenko, B Slater, A Michaelides, R Car, M Scheffler
Physical Review Letters
(2011)
107
(doi: 10.1103/PhysRevLett.107.185701)
Proton ordering in cubic ice and hexagonal ice; a potential new ice phase—XIc
Z Raza, D Alfè, CG Salzmann, J Klimeš, A Michaelides, B Slater
Phys Chem Chem Phys
(2011)
13
(doi: 10.1039/c1cp22506e)
Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory.
DE Starr, D Pan, JT Newberg, M Ammann, EG Wang, A Michaelides, H Bluhm
Phys Chem Chem Phys
(2011)
13
(doi: 10.1039/c1cp21493d)
Large variation of vacancy formation energies in the surface of crystalline ice.
M Watkins, D Pan, EG Wang, A Michaelides, J VandeVondele, B Slater
Nature Materials
(2011)
10
(doi: 10.1038/nmat3096)
Quantum nature of the hydrogen bond
A Michaelides
Acta Crystallographica Section A Foundations of Crystallography
(2011)
67
(doi: 10.1107/S0108767311095134)
Adsorption and diffusion of water on graphene from first principles
J Ma, A Michaelides, D Alfè, L Schimka, G Kresse, E Wang
Physical Review B
(2011)
84
(doi: 10.1103/physrevb.84.033402)
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