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Currently displaying 1 - 20 of 231 publications

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,

7314

(DOI: 10.1021/acs.jpclett.2c01519)

DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory

F Della Pia, A Zen, D Alfe, A Michaelides

– The Journal of Chemical Physics

(2022)

(DOI: 10.1063/5.0102645)

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)

(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 of USA

(2022)

119,

e2205347119

(DOI: 10.1073/pnas.2205347119)

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

– The Journal of chemical physics

(2022)

156,

164501

(DOI: 10.1063/5.0085750)

An accurate and transferable machine learning potential for carbon (voL 153, 034702, 2020)

P Rowe, VL Deringer, P Gasparotto, G Csányi, A Michaelides

– The Journal of chemical physics

(2022)

156,

159901

(DOI: 10.1063/5.0091698)

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)

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,

5014

(DOI: 10.1039/d1sc06338c)

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)

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 Lett

(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)

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)