The ICE Group

Publications

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  • Currently displaying 161 - 180 of 285 publications
Author(s)
Publication title
Journal Name
Publication year
Two Dimensional Ice from First Principles: Structures and Phase Transitions.
J Chen, G Schusteritsch, CJ Pickard, CG Salzmann, A Michaelides
Physical review letters
(2016)
116
(doi: 10.1103/physrevlett.116.025501)
Fast diffusion of water nanodroplets on graphene
M Ma, G Tocci, A Michaelides, G Aeppli
Nature materials
(2015)
15
(doi: 10.1038/nmat4449)
The Many Faces of Heterogeneous Ice Nucleation: Interplay between Surface Morphology and Hydrophobicity
M Fitzner, GC Sosso, SJ Cox, A Michaelides
Journal of the American Chemical Society
(2015)
137
(doi: 10.1021/jacs.5b08748)
Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects.
M Rossi, W Fang, A Michaelides
J Phys Chem Lett
(2015)
6
(doi: 10.1021/acs.jpclett.5b01899)
Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces
A Michaelides, TJ Martinez, A Alavi, G Kresse, FR Manby
The Journal of Chemical Physics
(2015)
143
(doi: 10.1063/1.4930182)
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
Nat Mater
(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
The Journal of Chemical Physics
(2015)
142
(doi: 10.1063/1.4919714)
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers.
SJ Cox, SM Kathmann, B Slater, A Michaelides
The Journal of chemical physics
(2015)
142
(doi: 10.1063/1.4919715)
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo.
YS Al-Hamdani, M Ma, D Alfè, OA von Lilienfeld, A Michaelides
The Journal of Chemical Physics
(2015)
142
(doi: 10.1063/1.4921106)
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)
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)
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
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)
Yusuf Hamied Department of Chemistry
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