The ICE Group

Publications

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  • Currently displaying 61 - 80 of 285 publications
Author(s)
Publication title
Journal Name
Publication year
Can molecular simulations reliably compare homogeneous and heterogeneous ice nucleation?
D Atherton, A Michaelides, SJ Cox
The 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
Chemical science
(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
The 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)
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
(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 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
The 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
Phys Chem Chem Phys
(2021)
23
(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
(doi: 10.1021/acs.jpclett.1c02497)
Defect-Dependent Corrugation in Graphene.
FL Thiemann, P Rowe, A Zen, EA Müller, A Michaelides
Nano Lett
(2021)
21
(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
(2021)
118
(doi: 10.1073/pnas.2110077118)
Chemical physics software
CD Sherrill, DE Manolopoulos, TJ Martínez, M Ceriotti, A Michaelides
Journal of Chemical Physics
(2021)
155
(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
(doi: 10.1126/science.abg8389)
Machine learning potentials for complex aqueous systems made simple
C Schran, FL Thiemann, P Rowe, EA Müller, O Marsalek, A Michaelides
(2021)
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
(doi: 10.1103/PhysRevLett.126.136001)
Routes to cubic ice through heterogeneous nucleation
MB Davies, M Fitzner, A Michaelides
Proceedings of the National Academy of Sciences
(2021)
118
(doi: 10.1073/PNAS.2025245118)
The color center singlet state of oxygen vacancies in TiO2.
J Chen, NA Bogdanov, D Usvyat, W Fang, A Michaelides, A Alavi
The Journal of Chemical Physics
(2020)
153
(doi: 10.1063/5.0030658)
Predicting heterogeneous ice nucleation with a data-driven approach.
M Fitzner, P Pedevilla, A Michaelides
Nat Commun
(2020)
11
(doi: 10.1038/s41467-020-18605-3)
Yusuf Hamied Department of Chemistry
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