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  • Currently displaying 1 - 20 of 204 publications
The color center singlet state of oxygen vacancies in TiO2.
J Chen, NA Bogdanov, D Usvyat, W Fang, A Michaelides, A Alavi
– The Journal of chemical physics
(2020)
153,
204704
Predicting heterogeneous ice nucleation with a data-driven approach.
M Fitzner, P Pedevilla, A Michaelides
– Nature communications
(2020)
11,
4777
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
– J Chem Phys
(2020)
153,
110402
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling
FL Thiemann, P Rowe, EA Müller, A Michaelides
– The Journal of Physical Chemistry C
(2020)
124,
22278
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,
100402
Hydration of NH_{4}^{+} 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,
106001
Electronic structure software
CD Sherrill, DE Manolopoulos, TJ Martínez, A Michaelides
– Journal of Chemical Physics
(2020)
153,
070401
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,
034702
Predicting Heterogeneous Ice Nucleation With a Data-Driven Approach
M Fitzner, P Pedevilla, A Michaelides
(2020)
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,
1689
Small polarons and the Janus nature of TiO2(110)
J Chen, C Penschke, A Alavi, A Michaelides
– Physical Review B
(2020)
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,
1097
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,
15216
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,
164702
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,
134105
Promoting transparency and reproducibility in enhanced molecular simulations
PLUMED consortium
– Nature Methods
(2019)
16,
670
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,
8599
Anomalously Low Barrier for Water Dimer Diffusion on Cu(111)
C Bertram, W Fang, P Pedevilla, A Michaelides, K Morgenstern
– Nano Letters
(2019)
19,
3049
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,
10419
The quantum nature of hydrogen
W Fang, J Chen, Y Feng, XZ Li, A Michaelides
– International Reviews in Physical Chemistry
(2019)
38,
35