The ICE Group

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  • Currently displaying 161 - 180 of 328 publications
Author(s)
Publication title
Journal Name
Publication year
Exploring dissociative water adsorption on isoelectronically BN doped graphene using alchemical derivatives.
YS Al-Hamdani, A Michaelides, OA von Lilienfeld
J Chem Phys
(2017)
147
(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
(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
(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
(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
(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 International Edition
(2017)
56
(doi: 10.1002/anie.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
Angewandte Chemie
(2017)
129
(doi: 10.1002/ange.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
J Chem Phys
(2017)
146
(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
The journal of physical chemistry. A
(2017)
121
(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
(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
(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
(doi: 10.1021/acs.jpclett.7b00492)
Double-layer ice from first principles
J Chen, G Schusteritsch, CJ Pickard, CG Salzmann, A Michaelides
(2017)
(doi: 10.48550/arxiv.1703.03670)
How strongly do hydrogen and water molecules stick to carbon nanomaterials?
YS Al-Hamdani, D Alfè, A Michaelides
Journal of Chemical Physics
(2017)
146
(doi: 10.1063/1.4977180)
Melting the ice one layer at a time
A Michaelides, B Slater
Proceedings of the National Academy of Sciences
(2017)
114
(doi: 10.1073/pnas.1619259114)
Active sites in heterogeneous ice nucleation-the example of K-rich feldspars
A Kiselev, F Bachmann, P Pedevilla, SJ Cox, A Michaelides, D Gerthsen, T Leisner
Science (New York, N.Y.)
(2016)
355
(doi: 10.1126/science.aai8034)
Editorial: The Future of Chemical Physics Conference 2016
A Michaelides, DE Manolopoulos, C Vega, P Hamm, DW Chandler, EC Brigham, MI Lester
J Chem Phys
(2016)
145
(doi: 10.1063/1.4968588)
Evidence for stable square ice from quantum Monte Carlo
J Chen, A Zen, JG Brandenburg, D Alfè, A Michaelides
Physical Review B
(2016)
94
(doi: 10.1103/physrevb.94.220102)
Ice formation on kaolinite: Insights from molecular dynamics simulations
GC Sosso, GA Tribello, A Zen, P Pedevilla, A Michaelides
J Chem Phys
(2016)
145
(doi: 10.1063/1.4968796)
Yusuf Hamied Department of Chemistry
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