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  • Currently displaying 1 - 20 of 233 publications
Hydration at Highly Crowded Interfaces
C Penschke, J Thomas, C Bertram, A Michaelides, K Morgenstern, P Saalfrank, U Bovensiepen
– Physical Review Letters
(2023)
130,
106202
(DOI: 10.1103/physrevlett.130.106202)
Medium-density amorphous ice.
A Rosu-Finsen, MB Davies, A Amon, H Wu, A Sella, A Michaelides, CG Salzmann
– Science (New York, N.Y.)
(2023)
379,
474
(DOI: 10.1126/science.abq2105)
Classical Quantum Friction at Water–Carbon Interfaces
AT Bui, FL Thiemann, A Michaelides, SJ Cox
– Nano letters
(2023)
23,
580
(DOI: 10.1021/acs.nanolett.2c04187)
DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory
F Della Pia, A Zen, D Alfè, A Michaelides
– The Journal of Chemical Physics
(2022)
157,
134701
(DOI: 10.1063/5.0102645)
The first-principles phase diagram of monolayer nanoconfined water
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
– Nature
(2022)
609,
512
(DOI: 10.1038/s41586-022-05036-x)
Stick or Spill? Scaling Relationships for the Binding Energies of Adsorbates on Single-Atom Alloy Catalysts.
R Réocreux, ECH Sykes, A Michaelides, M Stamatakis
– J Phys Chem Lett
(2022)
13,
7314
(DOI: 10.1021/acs.jpclett.2c01519)
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)
609,
942
(DOI: 10.1038/s41586-022-05130-0)
Accurate prediction of ice nucleation from room temperature water
MB Davies, M Fitzner, A Michaelides
– Proceedings of the National Academy of Sciences
(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
– 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
– Journal of Chemical Physics
(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
– Chem Sci
(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
– Journal of Chemical Physics
(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)
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
– J Chem Phys
(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)

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