The ICE Group

Publications

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  • Currently displaying 181 - 200 of 285 publications
Author(s)
Publication title
Journal Name
Publication year
Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures
B Santra, J Klimes, A Tkatchenko, D Alfe, B Slater, A Michaelides, R Car, M Scheffler
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2014)
248
Understanding the role of ions and water molecules in the NaCl dissolution process.
J Klimeš, DR Bowler, A Michaelides
The Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4840675)
The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals
SJ Cox, Z Raza, SM Kathmann, B Slater, A Michaelides
Faraday discussions
(2013)
167
(doi: 10.1039/c3fd00059a)
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
B Santra, J Klimes, A Tkatchenko, D Alfè, B Slater, A Michaelides, R Car, M Scheffler
Journal of Chemical Physics
(2013)
139
(doi: 10.1063/1.4824481)
Quantum simulation of low-temperature metallic liquid hydrogen.
J Chen, X-Z Li, Q Zhang, MIJ Probert, CJ Pickard, RJ Needs, A Michaelides, E Wang
Nature communications
(2013)
4
(doi: 10.1038/ncomms3064)
Nature of proton transport in a water-filled carbon nanotube and in liquid water
J Chen, X-Z Li, Q Zhang, A Michaelides, E Wang
Physical chemistry chemical physics : PCCP
(2013)
15
(doi: 10.1039/c3cp50218j)
Quantum Effects in the Diffusion of Hydrogen on Ru(0001).
EM McIntosh, KT Wikfeldt, J Ellis, A Michaelides, W Allison
The Journal of Physical Chemistry Letters
(2013)
4
(doi: 10.1021/jz400622v)
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures.
X-Z Li, B Walker, MIJ Probert, CJ Pickard, RJ Needs, A Michaelides
J Phys Condens Matter
(2013)
25
(doi: 10.1088/0953-8984/25/8/085402)
The role of van der Waals forces in water adsorption on metals
J Carrasco, J Klimeš, A Michaelides
J Chem Phys
(2013)
138
(doi: 10.1063/1.4773901)
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
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
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
(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
Physical chemistry chemical physics : PCCP
(2012)
14
(doi: 10.1039/c2cp41875d)
A molecular perspective of water at metal interfaces.
J Carrasco, A Hodgson, A Michaelides
Nature Materials
(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
Physical chemistry chemical physics : PCCP
(2012)
14
(doi: 10.1039/c2cp23438f)
Reply to “Comment on `Structure and dynamics of liquid water on rutile TiO2(110)' ”
L-M 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, 李晓, J Feng, 冯济, E Wang, 王恩哥, S Meng, 孟胜, J Klimeš, A Michaelides
Physical Review B
(2012)
85
(doi: 10.1103/physrevb.85.085425)
Yusuf Hamied Department of Chemistry
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