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Currently displaying 21 - 40 of 247 publications

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

– J Phys Chem C Nanomater Interfaces

(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)

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)

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)

(link to publication)

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 : PCCP

(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

– 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 Lett

(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)

(link to publication)

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