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  • Currently displaying 21 - 40 of 251 publications
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
(doi: 10.1073/pnas.2205347119)
Interplay of structural and dynamical heterogeneity in the nucleation mechanism in nickel
G Díaz Leines, A Michaelides, J Rogal
– Faraday discussions
(2022)
235,
406
(doi: 10.1039/d1fd00099c)
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
(doi: 10.1021/acs.jpclett.2c01596)
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
(doi: 10.1021/acsnano.2c02784)
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
– The Journal of Physical Chemistry C
(2022)
126,
8143
(doi: 10.1021/acs.jpcc.2c01306)
Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?
D Atherton, A Michaelides, SJ Cox
– J Chem Phys
(2022)
156,
164501
(doi: 10.1063/5.0085750)
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
(doi: 10.1039/d1sc06338c)
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
– J Chem Phys
(2022)
156,
124704
(doi: 10.1063/5.0087031)
How do interfaces alter the dynamics of supercooled water?
P Gasparotto, M Fitzner, SJ Cox, GC Sosso, A Michaelides
– Nanoscale
(2022)
14,
4254
(doi: 10.1039/d2nr00387b)
Water flow in single-wall nanotubes: Oxygen makes it slip, hydrogen makes it stick
FL Thiemann, C Schran, P Rowe, EA Müller, A Michaelides
(2022)
(link to publication)
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
(doi: 10.1016/j.apsusc.2021.151206)
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
(doi: 10.1021/acs.nanolett.1c03894)
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
(doi: 10.1063/5.0078934)
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
(doi: 10.1039/d1cp03971g)
The first-principles phase diagram of monolayer nanoconfined water
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
(2021)
(doi: 10.48550/arxiv.2110.14569)
Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites
J Schumann, Y Bao, RT Hannagan, ECH Sykes, M Stamatakis, A Michaelides
– J Phys Chem Lett
(2021)
12,
10060
(doi: 10.1021/acs.jpclett.1c02497)
Defect-Dependent Corrugation in Graphene.
FL Thiemann, P Rowe, A Zen, EA Müller, A Michaelides
– Nano Letters
(2021)
21,
8143
(doi: 10.1021/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
(doi: 10.1073/pnas.2110077118)
Chemical physics software.
CD Sherrill, DE Manolopoulos, TJ Martínez, M Ceriotti, A Michaelides
– The Journal of Chemical Physics
(2021)
155,
010401
(doi: 10.1063/5.0059886)
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
(doi: 10.1126/science.abg8389)

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