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  • Currently displaying 1 - 20 of 231 publications
Stick or Spill? Scaling Relationships for the Binding Energies of Adsorbates on Single-Atom Alloy Catalysts.
R Réocreux, ECH Sykes, A Michaelides, M Stamatakis
– The Journal of Physical Chemistry Letters
(2022)
13,
7314
DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
F Della Pia, A Zen, D Alfe, A Michaelides
– The Journal of Chemical Physics
(2022)
Tracking single adatoms in liquid in a Transmission Electron Microscope.
N Clark, DJ Kelly, M Zhou, Y-C Zou, CW Myung, DG Hopkinson, C Schran, A Michaelides, R Gorbachev, SJ Haigh
– Nature
(2022)
1
Accurate prediction of ice nucleation from room temperature water
MB Davies, M Fitzner, A Michaelides
– Proceedings of the National Academy of Sciences of USA
(2022)
119,
e2205347119
Observation and Characterization of Dicarbonyls on a RhCu Single-Atom Alloy
Y Wang, J Schumann, EE Happel, V Çınar, ECH Sykes, M Stamatakis, A Michaelides, RT Hannagan
– J Phys Chem Lett
(2022)
13,
6316
Water Flow in Single-Wall Nanotubes: Oxygen Makes It Slip, Hydrogen Makes It Stick
FL Thiemann, C Schran, P Rowe, EA Müller, A Michaelides
– ACS Nano
(2022)
16,
10775
Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions
A Zen, T Bui, TT Bao Le, WJ Tay, K Chellappah, IR Collins, RD Rickman, A Striolo, A Michaelides
– Journal of Physical Chemistry C
(2022)
126,
8143
Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?
D Atherton, A Michaelides, SJ Cox
– The Journal of chemical physics
(2022)
156,
164501
An accurate and transferable machine learning potential for carbon (voL 153, 034702, 2020)
P Rowe, VL Deringer, P Gasparotto, G Csányi, A Michaelides
– The Journal of chemical physics
(2022)
156,
159901
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
BX Shi, V Kapil, A Zen, J Chen, A Alavi, A Michaelides
– The Journal of Chemical Physics
(2022)
156,
124704
How do interfaces alter the dynamics of supercooled water?
P Gasparotto, M Fitzner, SJ Cox, GC Sosso, A Michaelides
– Nanoscale
(2022)
14,
4254
The role of structural order in heterogeneous ice nucleation.
GC Sosso, P Sudera, AT Backes, TF Whale, J Fröhlich-Nowoisky, M Bonn, A Michaelides, EHG Backus
– Chemical science
(2022)
13,
5014
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel.
G Díaz Leines, A Michaelides, J Rogal
– Faraday discussions
(2022)
235,
406
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
– The Journal of Chemical Physics
(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 Letters
(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 of the United States of America
(2021)
118,
e2110077118
Chemical physics software.
CD Sherrill, DE Manolopoulos, TJ Martínez, M Ceriotti, A Michaelides
– J Chem Phys
(2021)
155,
010401