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  • Currently displaying 1 - 20 of 223 publications
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)
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
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
– Chem Sci
(2022)
13,
5014
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel.
G Díaz Leines, A Michaelides, J Rogal
– Faraday Discuss
(2022)
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 letters
(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
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
– Proc Natl Acad Sci U S A
(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
– Physical chemistry chemical physics : PCCP
(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
– J Chem Phys
(2020)
153,
204704
Predicting heterogeneous ice nucleation with a data-driven approach
M Fitzner, P Pedevilla, A Michaelides
– Nature Communications
(2020)
11,
4777