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  • Currently displaying 141 - 160 of 275 publications
The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus
A Striolo, A Michaelides, L Joly
– Annual review of chemical and biomolecular engineering
(2016)
7,
533
(doi: 10.1146/annurev-chembioeng-080615-034455)
Perspective: How good is DFT for water?
MJ Gillan, D Alfè, A Michaelides
– The Journal of Chemical Physics
(2016)
144,
130901
(doi: 10.1063/1.4944633)
Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid–Solid Friction through Hydrogen Bonding
L Joly, G Tocci, S Merabia, A Michaelides
– The journal of physical chemistry letters
(2016)
7,
1381
(doi: 10.1021/acs.jpclett.6b00280)
Materials modelling in London
D Ciudad
– Nature Materials
(2016)
15,
371
(doi: 10.1038/nmat4614)
Can Ice-Like Structures Form on Non-Ice-Like Substrates? The Example of the K‑feldspar Microcline
P Pedevilla, SJ Cox, B Slater, A Michaelides
– Journal of Physical Chemistry C
(2016)
120,
6704
(doi: 10.1021/acs.jpcc.6b01155)
The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol
ML Liriano, J Carrasco, EA Lewis, CJ Murphy, TJ Lawton, MD Marcinkowski, AJ Therrien, A Michaelides, ECH Sykes
– Journal of Chemical Physics
(2016)
144,
094703
(doi: 10.1063/1.4941560)
Controlling Hydrogen Activation, Spillover, and Desorption with Pd-Au Single-Atom Alloys
FR Lucci, MT Darby, MFG Mattera, CJ Ivimey, AJ Therrien, A Michaelides, M Stamatakis, ECH Sykes
– The Journal of Physical Chemistry Letters
(2016)
7,
480
(doi: 10.1021/acs.jpclett.5b02400)
Atomic-Scale Picture of the Composition, Decay, and Oxidation of Two-Dimensional Radioactive Films
A Pronschinske, P Pedevilla, B Coughlin, CJ Murphy, FR Lucci, MA Payne, AJ Gellman, A Michaelides, ECH Sykes
– ACS nano
(2016)
10,
2152
(doi: 10.1021/acsnano.5b06640)
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,
025501
(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,
66
(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,
13658
(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
– The Journal of Physical Chemistry Letters
(2015)
6,
4233
(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,
102601
(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,
424
(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,
904
(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,
184704
(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,
184705
(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,
181101
(doi: 10.1063/1.4921106)
Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole
C Gattinoni, A Michaelides
– Faraday Discuss
(2015)
180,
439
(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 Discuss
(2015)
180,
543
(doi: 10.1039/c5fd90047f)

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