The ICE Group

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  • Currently displaying 181 - 200 of 345 publications
Author(s)
Publication title
Journal Name
Publication year
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
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
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 of the United States of America
(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
(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
Journal of Chemical Physics
(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)
Toward Accurate Adsorption Energetics on Clay Surfaces
A Zen, LM Roch, SJ Cox, XL Hu, S Sorella, D Alfè, A Michaelides
Journal of Physical Chemistry C
(2016)
120
(doi: 10.1021/acs.jpcc.6b09559)
A Blue-Sky Approach to Understanding Cloud Formation
B Slater, A Michaelides, CG Salzmann, U Lohmann
Bulletin of the American Meteorological Society
(2016)
97
(doi: 10.1175/BAMS-D-15-00131.1)
Stability of Complex Biomolecular Structures: Vander Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
M Rossi, W Fang, A Michaelides
(2016)
Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs
W Fang, J Chen, M Rossi, Y Feng, X-Z Li, A Michaelides
(2016)
Structure of a model TiO2 photocatalytic interface
H Hussain, G Tocci, T Woolcot, X Torrelles, CL Pang, DS Humphrey, CM Yim, DC Grinter, G Cabailh, O Bikondoa, R Lindsay, J Zegenhagen, A Michaelides, G Thornton
Nature Materials
(2016)
16
(doi: 10.1038/NMAT4793)
Nanoscience: Slippery when narrow
A Michaelides
Nature
(2016)
537
(doi: 10.1038/537171a)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
A Zen, S Sorella, MJ Gillan, A Michaelides, D Alfè
Physical Review B
(2016)
93
(doi: 10.1103/physrevb.93.241118)
Preparation, Structure, and Surface Chemistry of Ni-Au Single Atom Alloys
Z-T Wang, MT Darby, AJ Therrien, M El-Soda, A Michaelides, M Stamatakis, ECH Sykes
The Journal of Physical Chemistry C
(2016)
120
(doi: 10.1021/acs.jpcc.6b03473)
Yusuf Hamied Department of Chemistry
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