The ICE Group

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  • Currently displaying 81 - 100 of 275 publications
Author(s)
Publication title
Journal Name
Publication year
One-Dimensional Pnictogen Allotropes inside Single-Wall Carbon Nanotubes.
M Hart, J Chen, A Michaelides, A Sella, MSP Shaffer, CG Salzmann
Inorganic Chemistry
(2019)
58
(doi: 10.1021/acs.inorgchem.9b02190)
Interaction between water and carbon nanostructures: How good are current density functional approximations?
JG Brandenburg, A Zen, D Alfè, A Michaelides
The Journal of Chemical Physics
(2019)
151
(doi: 10.1063/1.5121370)
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias.
A Zen, JG Brandenburg, A Michaelides, D Alfè
Journal of Chemical Physics
(2019)
151
(doi: 10.1063/1.5119729)
Promoting transparency and reproducibility in enhanced molecular simulations.
PLUMED consortium
Nat Methods
(2019)
16
(doi: 10.1038/s41592-019-0506-8)
Strain Relief during Ice Growth on a Hexagonal Template
N Gerrard, C Gattinoni, F McBride, A Michaelides, A Hodgson
Journal of the American Chemical Society
(2019)
141
(doi: 10.1021/jacs.9b03311)
Anomalously Low Barrier for Water Dimer Diffusion on Cu(111).
C Bertram, W Fang, P Pedevilla, A Michaelides, K Morgenstern
Nano letters
(2019)
19
(doi: 10.1021/acs.nanolett.9b00392)
Carbon Monoxide Mediated Hydrogen Release from PtCu Single-Atom Alloys: The Punctured Molecular Cork Effect
MT Darby, FR Lucci, MD Marcinkowski, AJ Therrien, A Michaelides, M Stamatakis, ECH Sykes
The Journal of Physical Chemistry C
(2019)
123
(doi: 10.1021/acs.jpcc.9b01213)
The quantum nature of hydrogen
W Fang, J Chen, Y Feng, XZ Li, A Michaelides
International Reviews in Physical Chemistry
(2019)
38
(doi: 10.1080/0144235x.2019.1558623)
Surface premelting of water ice
B Slater, A Michaelides
Nature Reviews Chemistry
(2019)
3
(doi: 10.1038/s41570-019-0080-8)
Ice is born in low-mobility regions of supercooled liquid water.
M Fitzner, GC Sosso, SJ Cox, A Michaelides
Proceedings of the National Academy of Sciences
(2019)
116
(doi: 10.1073/pnas.1817135116)
Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods
C Gattinoni, P Tsaousis, C Euaruksakul, R Price, DA Duncan, T Pascal, D Prendergast, G Held, A Michaelides
Langmuir
(2019)
35
(doi: 10.1021/acs.langmuir.8b03528)
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
JG Brandenburg, A Zen, M Fitzner, B Ramberger, G Kresse, T Tsatsoulis, A Grüneis, A Michaelides, D Alfè
The Journal of Physical Chemistry Letters
(2019)
10
(doi: 10.1021/acs.jpclett.8b03679)
Lonely Atoms with Special Gifts: Breaking Linear Scaling Relationships in Heterogeneous Catalysis with Single-Atom Alloys
MT Darby, M Stamatakis, A Michaelides, ECH Sykes
J Phys Chem Lett
(2018)
9
(doi: 10.1021/acs.jpclett.8b01888)
Unravelling the origins of ice nucleation on organic crystals.
GC Sosso, TF Whale, MA Holden, P Pedevilla, BJ Murray, A Michaelides
Chem Sci
(2018)
9
(doi: 10.1039/c8sc02753f)
Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110)
CM Yim, J Chen, Y Zhang, B-J Shaw, CL Pang, DC Grinter, H Bluhm, M Salmeron, CA Muryn, A Michaelides, G Thornton
J Phys Chem Lett
(2018)
9
(doi: 10.1021/acs.jpclett.8b01904)
One‐Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single‐Wall Carbon Nanotubes
M Hart, J Chen, A Michaelides, A Sella, MSP Shaffer, CG Salzmann
Angewandte Chemie - International Edition
(2018)
57
(doi: 10.1002/anie.201805856)
One‐Dimensional Arsenic Allotropes: Polymerization of Yellow Arsenic Inside Single‐Wall Carbon Nanotubes
M Hart, J Chen, A Michaelides, A Sella, MSP Shaffer, CG Salzmann
Angewandte Chemie
(2018)
130
(doi: 10.1002/ange.201805856)
Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111).
ML Liriano, AM Larson, C Gattinoni, J Carrasco, AE Baber, EA Lewis, CJ Murphy, TJ Lawton, MD Marcinkowski, AJ Therrien, A Michaelides, ECH Sykes
The Journal of Chemical Physics
(2018)
149
(doi: 10.1063/1.5035500)
Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces.
P Pedevilla, M Fitzner, GC Sosso, A Michaelides
Journal of Chemical Physics
(2018)
149
(doi: 10.1063/1.5029336)
Elucidating the Stability and Reactivity of Surface Intermediates on Single-Atom Alloy Catalysts
MT Darby, R Réocreux, ECH Sykes, A Michaelides, M Stamatakis
ACS Catalysis
(2018)
8
(doi: 10.1021/acscatal.8b00881)
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