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  • Currently displaying 1 - 20 of 245 publications
Supercomputing modelling of advanced materials: preface
CRA Catlow, NH De Leeuw, A Michaelides, SM Woodley
– Philos Trans A Math Phys Eng Sci
(2023)
381,
20220252
(doi: 10.1098/rsta.2022.0252)
Considerably Increased Dynamics of CO–Water Complexes over CO and Water Alone
C Bertram, C Zaum, W Fang, A Michaelides, K Morgenstern
– Nano letters
(2023)
23,
4793
(doi: 10.1021/acs.nanolett.3c00158)
pH-dependent water permeability switching and its memory in MoS2 membranes
CY Hu, A Achari, P Rowe, H Xiao, S Suran, Z Li, K Huang, C Chi, CT Cherian, V Sreepal, PD Bentley, A Pratt, N Zhang, KS Novoselov, A Michaelides, RR Nair
– Nature
(2023)
616,
719
(doi: 10.1038/s41586-023-05849-4)
Mechanisms of adsorbing hydrogen gas on metal decorated graphene
YS Al-Hamdani, A Zen, A Michaelides, D Alfè
– Physical Review Materials
(2023)
7,
035402
(doi: 10.1103/PhysRevMaterials.7.035402)
Hydration at Highly Crowded Interfaces
C Penschke, J Thomas, C Bertram, A Michaelides, K Morgenstern, P Saalfrank, U Bovensiepen
– Phys Rev Lett
(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)
Crumbling Crystals: On the Dissolution Mechanism of NaCl in Water
N O'Neill, C Schran, SJ Cox, A Michaelides
(2022)
(link to publication)
Classical quantum friction at water-carbon interfaces
AT Bui, FL Thiemann, A Michaelides, SJ Cox
(2022)
(link to publication)
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
– J Chem Phys
(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
– Journal of Physical Chemistry Letters
(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
– Proc Natl Acad Sci U S A
(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
– The journal of physical chemistry letters
(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
– Chem Sci
(2022)
13,
5014
(doi: 10.1039/d1sc06338c)

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