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  • Currently displaying 1 - 20 of 211 publications
Defect-Dependent Corrugation in Graphene.
FL Thiemann, P Rowe, A Zen, EA Müller, A Michaelides
– Nano letters
(2021)
acs.nanolett.1c02585
Machine learning potentials for complex aqueous systems made simple
C Schran, FL Thiemann, P Rowe, EA Müller, O Marsalek, A Michaelides
– Proceedings of the National Academy of Sciences of the United States of America
(2021)
118,
e2110077118
Understanding the Interaction of Organic Corrosion Inhibitors with Copper at the Molecular Scale: Benzotriazole on Cu(110)
M Turano, M Walker, F Grillo, C Gattinoni, J Edmondson, O Adesida, G Hunt, P Kirkman, NV Richardson, CJ Baddeley, A Michaelides, G Costantini
– Applied Surface Science
(2021)
151206
Chemical physics software.
CD Sherrill, DE Manolopoulos, TJ Martínez, M Ceriotti, A Michaelides
– J Chem Phys
(2021)
155,
010401
First-principles design of a single-atom-alloy propane dehydrogenation catalyst
RT Hannagan, G Giannakakis, R Réocreux, J Schumann, J Finzel, Y Wang, A Michaelides, P Deshlahra, P Christopher, M Flytzani-Stephanopoulos, M Stamatakis, ECH Sykes
– Science
(2021)
372,
1444
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries.
L Wang, J Chen, SJ Cox, L Liu, GC Sosso, N Li, P Gao, A Michaelides, E Wang, X Bai
– Physical Review Letters
(2021)
126,
136001
Routes to cubic ice through heterogeneous nucleation
MB Davies, M Fitzner, A Michaelides
– Proceedings of the National Academy of Sciences of the United States of America
(2021)
118,
e2025245118
The color center singlet state of oxygen vacancies in TiO2.
J Chen, NA Bogdanov, D Usvyat, W Fang, A Michaelides, A Alavi
– J Chem Phys
(2020)
153,
204704
Predicting heterogeneous ice nucleation with a data-driven approach
M Fitzner, P Pedevilla, A Michaelides
– Nat Commun
(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
– The Journal of chemical physics
(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
– Journal of Chemical Physics
(2020)
153,
100402
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,
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
– J Chem Phys
(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
– Nature communications
(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
– Inorg Chem
(2019)
58,
15216