The ICE Group

Publications

Tips on using this search form

  • All search terms are case-insensitive
  • If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
  • To reset the search form, click here
  • Currently displaying 121 - 140 of 285 publications
Author(s)
Publication title
Journal Name
Publication year
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
Journal of Chemical Physics
(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
Physical Review Letters
(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
Angew Chem Int Ed Engl
(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
The Journal of Chemical Physics
(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
J Phys Chem 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
Journal of the American Chemical Society
(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
J Phys Chem Lett
(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)
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)
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)
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
The Journal of Chemical Physics
(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)
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
Contacts
Directions

Privacy and cookie policy

About the Department

Departmental Services

Contact Us!

Email: am452@cam.ac.uk
T: 01223 336314

Study at Cambridge

About the University

Research at Cambridge