The ICE Group

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  • Currently displaying 81 - 100 of 285 publications
Author(s)
Publication title
Journal Name
Publication year
JCP Emerging Investigator Special Collection 2019.
MD Ediger, L Jensen, DE Manolopoulos, TJ Martinez, A Michaelides, DR Reichman, CD Sherrill, Q Shi, JE Straub, C Vega, L-S Wang, EC Brigham, T Lian
The Journal of chemical physics
(2020)
153
(doi: 10.1063/5.0021946)
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling
FL Thiemann, P Rowe, EA Mùˆller, A Michaelides
Journal of Physical Chemistry C
(2020)
124
(doi: 10.1021/acs.jpcc.0c05831)
Chemical physics of materials
EA Weiss, A Michaelides, L Jensen, DR Reichman, X Zhu, EC Brigham, T Lian
The 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
Phys Rev Lett
(2020)
125
(doi: 10.1103/physrevlett.125.106001)
Electronic structure software.
CD Sherrill, DE Manolopoulos, TJ Martínez, A Michaelides
The 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
Nature Communications
(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
Nat Commun
(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
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
The 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
J Am Chem Soc
(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
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)
Yusuf Hamied Department of Chemistry
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