The ICE Group

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  • Currently displaying 81 - 100 of 285 publications
Author(s)
Publication title
Journal Name
Publication year
Chemical physics of materials
EA Weiss, A Michaelides, L Jensen, DR Reichman, X Zhu, EC Brigham, T Lian
Journal of Chemical Physics
(2020)
153
(doi: 10.1063/5.0026818)
Hydration of NH4+ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
J Guo, L Zhou, A Zen, A Michaelides, X Wu, E Wang, L Xu, J Chen
Physical Review Letters
(2020)
125
(doi: 10.1103/physrevlett.125.106001)
Electronic structure software
CD Sherrill, DE Manolopoulos, TJ Martínez, A Michaelides
Journal of Chemical Physics
(2020)
153
(doi: 10.1063/5.0023185)
Predicting Heterogeneous Ice Nucleation With a Data-Driven Approach
M Fitzner, P Pedevilla, A Michaelides
(2020)
(doi: 10.21203/rs.3.rs-40394/v1)
An accurate and transferable machine learning potential for carbon
P Rowe, VL Deringer, P Gasparotto, G Csányi, A Michaelides
The Journal of chemical physics
(2020)
153
(doi: 10.1063/5.0005084)
An Accurate and Transferable Machine Learning Potential for Carbon
P Rowe, VL Deringer, P Gasparotto, G Csányi, A Michaelides
(2020)
(doi: 10.48550/arxiv.2006.13655)
Origins of fast diffusion of water dimers on surfaces.
W Fang, J Chen, P Pedevilla, X-Z Li, JO Richardson, A Michaelides
Nat Commun
(2020)
11
(doi: 10.1038/s41467-020-15377-8)
Small polarons and the Janus nature of TiO2 (110)
J Chen, C Penschke, A Alavi, A Michaelides
Physical Review B
(2020)
101
(doi: 10.1103/physrevb.101.115402)
Cation-controlled wetting properties of vermiculite membranes and its promise for fouling resistant oil-water separation.
K Huang, P Rowe, C Chi, V Sreepal, T Bohn, K-G Zhou, Y Su, E Prestat, PB Pillai, CT Cherian, A Michaelides, RR Nair
Nature Communications
(2020)
11
(doi: 10.1038/s41467-020-14854-4)
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
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
The Journal of chemical physics
(2019)
151
(doi: 10.1063/1.5119729)
Promoting transparency and reproducibility in enhanced molecular simulations.
PLUMED consortium
Nature 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 Lett
(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
Journal of Physical Chemistry C
(2019)
123
(doi: 10.1021/acs.jpcc.9b01213)
The quantum nature of hydrogen
W Fang, J Chen, Y Feng, X-Z 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 of the United States of America
(2019)
116
(doi: 10.1073/pnas.1817135116)
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
Journal of Physical Chemistry Letters
(2019)
10
(doi: 10.1021/acs.jpclett.8b03679)
Yusuf Hamied Department of Chemistry
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