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  • Currently displaying 1 - 20 of 216 publications
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)
570,
151206
Rapid Water Diffusion at Cryogenic Temperatures through an Inchworm-like Mechanism.
W Fang, KM Meyer Auf der Heide, C Zaum, A Michaelides, K Morgenstern
– Nano Lett
(2021)
22,
340
2020 JCP Emerging Investigator Special Collection.
M Ceriotti, L Jensen, DE Manolopoulos, TJ Martinez, A Michaelides, JP Ogilvie, DR Reichman, Q Shi, JE Straub, C Vega, L-S Wang, E Weiss, X Zhu, JL Stein, T Lian
– J Chem Phys
(2021)
155,
230401
Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites.
J Schumann, Y Bao, RT Hannagan, ECH Sykes, M Stamatakis, A Michaelides
– The Journal of Physical Chemistry Letters
(2021)
12,
10060
Defect-Dependent Corrugation in Graphene
FL Thiemann, P Rowe, A Zen, EA Müller, A Michaelides
– Nano Lett
(2021)
21,
8143
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
(2021)
118,
e2110077118
Chemical physics software
CD Sherrill, DE Manolopoulos, TJ Martínez, M Ceriotti, A Michaelides
– Journal of Chemical Physics
(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
Water/oil interfacial tension reduction - an interfacial entropy driven process
T Bui, H Frampton, S Huang, IR Collins, A Striolo, A Michaelides
– Phys Chem Chem Phys
(2021)
23,
25075
The color center singlet state of oxygen vacancies in TiO2
J Chen, NA Bogdanov, D Usvyat, W Fang, A Michaelides, A Alavi
– 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
– 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
– The 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
– 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)