The ICE Group

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  • Currently displaying 101 - 120 of 343 publications
Author(s)
Publication title
Journal Name
Publication year
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
Journal of Chemical Physics
(2022)
157
(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
(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
The Journal of Physical Chemistry Letters
(2022)
13
(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
(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
(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
(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
(doi: 10.1021/acs.jpclett.2c01596)
The first-principles phase diagram of monolayer nanoconfined water
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
(2022)
(doi: 10.48550/arxiv.2110.14569)
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
(doi: 10.1021/acsnano.2c02784)
Tracking single atoms in a liquid environment
N Clark, DJ Kelly, M Zhou, Y-C Zou, CW Myung, DG Hopkinson, C Schran, A Michaelides, R Gorbachev, SJ Haigh
(2022)
(doi: 10.48550/arxiv.2203.04906)
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, Nanomaterials and interfaces
(2022)
126
(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
(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
(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
(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
(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)
(doi: 10.48550/arxiv.2202.04955)
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
(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
Journal of Chemical Physics
(2021)
155
(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
Physical Chemistry Chemical Physics
(2021)
23
(doi: 10.1039/d1cp03971g)
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
(doi: 10.1021/acs.jpclett.1c02497)
Yusuf Hamied Department of Chemistry
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