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  • Currently displaying 21 - 40 of 244 publications
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,
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)
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
– Physical Chemistry Chemical Physics
(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
– The Journal of Physical Chemistry Letters
(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)
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,
136001
(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 of the United States of America
(2021)
118,
e2025245118
(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
– J Chem Phys
(2020)
153,
204704
(doi: 10.1063/5.0030658)
Predicting heterogeneous ice nucleation with a data-driven approach
M Fitzner, P Pedevilla, A Michaelides
– Nat Commun
(2020)
11,
4777
(doi: 10.1038/s41467-020-18605-3)
JCP Emerging Investigator Special Collection 2019.
MD Ediger, L Jensen, DE Manolopoulos, TJ Martinez, A Michaelides, DR Reichman, CD Sherrill, Q Shi, JE Straub, C Vega, L-S Wang, EC Brigham, T Lian
– The Journal of chemical physics
(2020)
153,
110402
(doi: 10.1063/5.0021946)
Chemical physics of materials
EA Weiss, A Michaelides, L Jensen, DR Reichman, X Zhu, EC Brigham, T Lian
– The Journal of Chemical Physics
(2020)
153,
100402
(doi: 10.1063/5.0026818)

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