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  • Currently displaying 221 - 240 of 330 publications
Author(s)
Publication title
Journal Name
Publication year
Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo.
SJ Cox, MD Towler, D Alfè, A Michaelides
Journal of Chemical Physics
(2014)
140
(doi: 10.1063/1.4871873)
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
Journal of Chemical Physics
(2014)
140
(doi: 10.1063/1.4862740)
Solvent-Induced Proton Hopping at a Water–Oxide Interface
G Tocci, A Michaelides
J Phys Chem Lett
(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
Nat Commun
(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
Phys Chem Chem Phys
(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
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
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)
Yusuf Hamied Department of Chemistry
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