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  • Currently displaying 101 - 120 of 274 publications
Formation of Methane Hydrate in the Presence of Natural and Synthetic Nanoparticles
SJ Cox, DJF Taylor, TGA Youngs, AK Soper, TS Totton, RG Chapman, M Arjmandi, MG Hodges, NT Skipper, A Michaelides
– Journal of the American Chemical Society
(2018)
140,
3277
(doi: 10.1021/jacs.7b12050)
Fast and accurate quantum Monte Carlo for molecular crystals.
A Zen, JG Brandenburg, J Klimeš, A Tkatchenko, D Alfè, A Michaelides
– Proceedings of the National Academy of Sciences
(2018)
115,
1724
(doi: 10.1073/pnas.1715434115)
Development of a machine learning potential for graphene
P Rowe, G Csányi, D Alfè, A Michaelides
– Physical Review B
(2018)
97,
054303
(doi: 10.1103/PhysRevB.97.054303)
Pt/Cu single-atom alloys as coke-resistant catalysts for efficient C-H activation
MD Marcinkowski, MT Darby, J Liu, JM Wimble, FR Lucci, S Lee, A Michaelides, M Flytzani-Stephanopoulos, M Stamatakis, ECH Sykes
– Nature chemistry
(2018)
10,
325
(doi: 10.1038/NCHEM.2915)
Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys.
MT Darby, ECH Sykes, A Michaelides, M Stamatakis
– Topics in catalysis
(2018)
61,
428
(doi: 10.1007/s11244-017-0882-1)
Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation.
M Fitzner, GC Sosso, F Pietrucci, S Pipolo, A Michaelides
– Nature communications
(2017)
8,
2257
(doi: 10.1038/s41467-017-02300-x)
Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals
Y Feng, J Chen, W Fang, E-G Wang, A Michaelides, X-Z Li
– The journal of physical chemistry letters
(2017)
8,
6009
(doi: 10.1021/acs.jpclett.7b02820)
Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives
YS Al-Hamdani, A Michaelides, OA von Lilienfeld
– The Journal of Chemical Physics
(2017)
147,
164113
(doi: 10.1063/1.4986314)
A Machine Learning Potential for Graphene
P Rowe, G Csányi, D Alfè, A Michaelides
(2017)
(doi: 10.48550/arxiv.1710.04187)
Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
M Fitzner, L Joly, M Ma, GC Sosso, A Zen, A Michaelides
– J Chem Phys
(2017)
147,
121102
(doi: 10.1063/1.4997698)
What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfaces
P Pedevilla, M Fitzner, A Michaelides
– Physical Review B
(2017)
96,
115441
(doi: 10.1103/physrevb.96.115441)
Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals
W Fang, JO Richardson, J Chen, X-Z Li, A Michaelides
– Phys Rev Lett
(2017)
119,
126001
(doi: 10.1103/PhysRevLett.119.126001)
Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.
YS Al-Hamdani, M Rossi, D Alfè, T Tsatsoulis, B Ramberger, JG Brandenburg, A Zen, G Kresse, A Grüneis, A Tkatchenko, A Michaelides
– J Chem Phys
(2017)
147,
044710
(doi: 10.1063/1.4985878)
Encapsulation and Polymerization of White Phosphorus Inside Single‐Wall Carbon Nanotubes
M Hart, ER White, J Chen, CM McGilvery, CJ Pickard, A Michaelides, A Sella, MSP Shaffer, CG Salzmann
– Angewandte Chemie
(2017)
129,
8256
(doi: 10.1002/ange.201703585)
Encapsulation and Polymerization of White Phosphorus Inside Single‐Wall Carbon Nanotubes
M Hart, ER White, J Chen, CM McGilvery, CJ Pickard, A Michaelides, A Sella, MSP Shaffer, CG Salzmann
– Angew Chem Int Ed Engl
(2017)
56,
8144
(doi: 10.1002/anie.201703585)
A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface
T Tsatsoulis, F Hummel, D Usvyat, M Schütz, GH Booth, SS Binnie, MJ Gillan, D Alfè, A Michaelides, A Grüneis
– Journal of Chemical Physics
(2017)
146,
204108
(doi: 10.1063/1.4984048)
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks.
B Vlaisavljevich, J Huck, Z Hulvey, K Lee, JA Mason, JB Neaton, JR Long, CM Brown, D Alfè, A Michaelides, B Smit
– Journal of Physical Chemistry A
(2017)
121,
4139
(doi: 10.1021/acs.jpca.7b00076)
Water-Ice Analogues of Polycyclic Aromatic Hydrocarbons: Water Nanoclusters on Cu(111)
ML Liriano, C Gattinoni, EA Lewis, CJ Murphy, ECH Sykes, A Michaelides
– J Am Chem Soc
(2017)
139,
6403
(doi: 10.1021/jacs.7b01883)
Double-layer ice from first principles
J Chen, G Schusteritsch, CJ Pickard, CG Salzmann, A Michaelides
– Physical Review B
(2017)
95,
094121
(doi: 10.1103/PhysRevB.95.094121)
Is High-Density Amorphous Ice Simply a “Derailed” State along the Ice I to Ice IV Pathway?
JJ Shephard, S Ling, GC Sosso, A Michaelides, B Slater, CG Salzmann
– The Journal of Physical Chemistry Letters
(2017)
8,
1645
(doi: 10.1021/acs.jpclett.7b00492)

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