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  • Currently displaying 221 - 240 of 329 publications
Author(s)
Publication title
Journal Name
Publication year
Significant Quantum Effects in Hydrogen Activation
G Kyriakou, ERM Davidson, G Peng, LT Roling, S Singh, MB Boucher, MD Marcinkowski, M Mavrikakis, A Michaelides, ECH Sykes
ACS Nano
(2014)
8
(doi: 10.1021/nn500703k)
Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces
J Carrasco, W Liu, A Michaelides, A Tkatchenko
The Journal of chemical physics
(2014)
140
(doi: 10.1063/1.4866175)
Communication: ab initio simulations of hydrogen-bonded ferroelectrics: collective tunneling and the origin of geometrical isotope effects.
KT Wikfeldt, A Michaelides
The Journal of chemical physics
(2014)
140
(doi: 10.1063/1.4862740)
Solvent-Induced Proton Hopping at a Water-Oxide Interface
G Tocci, A Michaelides
Journal of Physical Chemistry Letters
(2014)
5
(doi: 10.1021/jz402646c)
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
The Journal of chemical physics
(2013)
139
(doi: 10.1063/1.4824481)
Water and ice at surfaces
A Michaelides
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
246
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
(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
J Phys Chem Lett
(2013)
4
(doi: 10.1021/jz400622v)
Ab initio simulations of wet and dry interfaces
A Michaelides
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
245
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
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
(2013)
(doi: 10.48550/arxiv.1302.0062)
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
Journal of physics. Condensed matter : an Institute of Physics journal
(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
The Journal of chemical physics
(2013)
138
(doi: 10.1063/1.4773901)
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
(2012)
(doi: 10.48550/arxiv.1212.4554)
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 : an Institute of Physics journal
(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
The Journal of chemical physics
(2012)
137
(doi: 10.1063/1.4754130)
Yusuf Hamied Department of Chemistry
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