The ICE Group

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  • Currently displaying 221 - 240 of 345 publications
Author(s)
Publication title
Journal Name
Publication year
2D ice from first principles: structures and phase transitions
J Chen, G Schusteritsch, CJ Pickard, CG Salzmann, A Michaelides
(2015)
(doi: 10.48550/arxiv.1508.03743)
Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides
C Gattinoni, A Michaelides
Surface Science Reports
(2015)
70
(doi: 10.1016/j.surfrep.2015.07.001)
Enhancement of low-energy electron emission in 2D radioactive films
A Pronschinske, P Pedevilla, CJ Murphy, EA Lewis, FR Lucci, G Brown, G Pappas, A Michaelides, ECH Sykes
Nature materials
(2015)
14
(doi: 10.1038/NMAT4323)
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity.
SJ Cox, SM Kathmann, B Slater, A Michaelides
J Chem Phys
(2015)
142
(doi: 10.1063/1.4919714)
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo.
YS Al-Hamdani, M Ma, D Alfè, OA von Lilienfeld, A Michaelides
Journal of Chemical Physics
(2015)
142
(doi: 10.1063/1.4921106)
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers.
SJ Cox, SM Kathmann, B Slater, A Michaelides
J Chem Phys
(2015)
142
(doi: 10.1063/1.4919715)
Understanding corrosion inhibition with van der Waals DFT methods: The case of benzotriazole
C Gattinoni, A Michaelides
Faraday Discussions
(2015)
180
(doi: 10.1039/c4fd00273c)
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)
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)
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 Letters
(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
J Chem Phys
(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
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
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)
Yusuf Hamied Department of Chemistry
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