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 101 - 120 of 274 publications
Author(s)
Publication title
Journal Name
Publication year
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
J Am Chem Soc
(2018)
140
(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
(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
(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
Nat Chem
(2018)
10
(doi: 10.1038/nchem.2915)
Carbon Monoxide Poisoning Resistance and Structural Stability of Single Atom Alloys.
MT Darby, ECH Sykes, A Michaelides, M Stamatakis
Top Catal
(2018)
61
(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
(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
(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
(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
The 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
The Journal of chemical physics
(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
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)
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
Contacts
Directions

University Privacy 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