The ICE Group

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  • Currently displaying 221 - 240 of 339 publications
Author(s)
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Journal Name
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Corrosion control: General discussion
A Cook, G Frankel, A Davenport, T Hughes, S Gibbon, D Williams, H Bluhm, V Maurice, S Lyth, P Marcus, D Shoesmith, C Wren, J Wharton, G Hunt, S Lyon, T Majchrowski, R Lindsay, G Williams, B Rico Oller, M Todorova, S Nixon, S-T Cheng, J Scully, A Wilson, F Renner, Y-H Chen, C Taylor, H Habazaki, A Michaelides, S Morsch, P Visser, L Kyhl, A Kokalj
Faraday Discussions
(2015)
180
(doi: 10.1039/c5fd90047f)
On Selection of Rotor Support Material for a Ferrite Magnet Spoke Type Traction Motor
M Kimiabeigi, JD Widmer, R Long, Y Gao, J Goss, R Martin, T Lisle, JMS Vizan, A Michaelides, B Mecrow
2015 IEEE INTERNATIONAL ELECTRIC MACHINES & DRIVES CONFERENCE (IEMDC)
(2015)
Friction of water on graphene and hexagonal boron nitride from Ab initio methods: Very different slippage despite very similar interface structures
G Tocci, L Joly, A Michaelides
Nano Lett
(2014)
14
(doi: 10.1021/nl502837d)
Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
YS Al-Hamdani, D Alfè, OA von Lilienfeld, A Michaelides
The Journal of chemical physics
(2014)
141
(doi: 10.1063/1.4898356)
Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene
ERM Davidson, J Klimeš, D Alfè, A Michaelides
ACS Nano
(2014)
8
(doi: 10.1021/nn505578x)
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
Structure and energetics of hydrogen-bonded networks of methanol on close packed transition metal surfaces.
CJ Murphy, J Carrasco, TJ Lawton, ML Liriano, AE Baber, EA Lewis, A Michaelides, ECH Sykes
The Journal of Chemical Physics
(2014)
141
(doi: 10.1063/1.4882863)
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
The 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
J Chem Phys
(2014)
140
(doi: 10.1063/1.4862740)
Solvent-Induced Proton Hopping at a Water-Oxide Interface
G Tocci, A Michaelides
The 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 Discuss
(2013)
167
(doi: 10.1039/c3fd00059a)
An Introduction to the Theory of Crystalline Elemental Solids and their Surfaces
A Michaelides, M Scheffler
(2013)
1
(doi: 10.1002/9783527680535.ch2)
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 : 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
Journal of Physical Chemistry Letters
(2013)
4
(doi: 10.1021/jz400622v)
Yusuf Hamied Department of Chemistry
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