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  • Currently displaying 141 - 160 of 275 publications
Author(s)
Publication title
Journal Name
Publication year
Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges.
M Ceriotti, W Fang, PG Kusalik, RH McKenzie, A Michaelides, MA Morales, TE Markland
Chemical reviews
(2016)
116
(doi: 10.1021/acs.chemrev.5b00674)
The Carbon-Water Interface: Modeling Challenges and Opportunities for the Water-Energy Nexus
A Striolo, A Michaelides, L Joly
Annu Rev Chem Biomol Eng
(2016)
7
(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
(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
(doi: 10.1021/acs.jpclett.6b00280)
Materials modelling in London
D Ciudad
Nature materials
(2016)
15
(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
The journal of physical chemistry. C, Nanomaterials and interfaces
(2016)
120
(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
The Journal of Chemical Physics
(2016)
144
(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
(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
(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
Phys Rev Lett
(2016)
116
(doi: 10.1103/physrevlett.116.025501)
Fast diffusion of water nanodroplets on graphene.
M Ma, G Tocci, A Michaelides, G Aeppli
Nat Mater
(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
J Am Chem Soc
(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
Journal of Physical Chemistry Letters
(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
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
Nature materials
(2015)
14
(doi: 10.1038/NMAT4323)
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
SJ Cox, SM Kathmann, B Slater, A Michaelides
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)
Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity.
SJ Cox, SM Kathmann, B Slater, A Michaelides
Journal of Chemical Physics
(2015)
142
(doi: 10.1063/1.4919714)
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)
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