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Currently displaying 21 - 40 of 274 publications

Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters.

BX Shi, DJ Wales, A Michaelides, CW Myung

– Journal of chemical theory and computation

(2024)

20,

5306

(doi: 10.1021/acs.jctc.4c00379)

To Pair or not to Pair? Machine-Learned Explicitly-Correlated Electronic Structure for NaCl in Water.

O Niamh, S Benjamin, F Kara, A Michaelides, C Schran

– J Phys Chem Lett

(2024)

15,

6081

(doi: 10.1021/acs.jpclett.4c01030)

The Interplay of Solvation and Polarization Effects on Ion Pairing in Nanoconfined Electrolytes

KD Fong, B Sumić, N O'Neill, C Schran, CP Grey, A Michaelides

– Nano Lett

(2024)

24,

5024

(doi: 10.1021/acs.nanolett.4c00890)

Dynamics and nano-rheology of interfacial water: General discussion

XR Advincula, KE Blow, M Bonn, AT Bui, Y Cheng, SJ Cox, F Della Pia, U Diebold, L Fumagalli, G Goel, JA Hayton, Y Jiang, V Kapil, N Kavokine, K Koga, D Laage, M Lahav, S Miao, A Michaelides, P Montero de Hijes, K Morgenstern, T Mukherjee, N O'Neill, D Pan, PM Piaggi, SLB Rempe, M Salvalaglio, CG Salzmann, T Sayer, M Shepelenko, GC Sosso, S Wang, B Webber, AP Willard, Y Yao

– Faraday discussions

(2024)

249,

243

(doi: 10.1039/d3fd90064a)

The limit of macroscopic homogeneous ice nucleation at the nanoscale

JA Hayton, MB Davies, TF Whale, A Michaelides, SJ Cox

– Faraday Discuss

(2024)

249,

210

(doi: 10.1039/d3fd00099k)

Ten-electron count rule for the binding of adsorbates on single-atom alloy catalysts.

J Schumann, M Stamatakis, A Michaelides, R Réocreux

– Nat Chem

(2024)

16,

749

(doi: 10.1038/s41557-023-01424-6)

Origin of dielectric polarization suppression in confined water from first principles.

T Dufils, C Schran, J Chen, AK Geim, L Fumagalli, A Michaelides

– Chem Sci

(2023)

15,

516

(doi: 10.1039/d3sc04740g)

Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments

BX Shi, A Zen, V Kapil, PR Nagy, A Grüneis, A Michaelides

– J Am Chem Soc

(2023)

145,

25372

(doi: 10.1021/jacs.3c09616)

Mesoscale Simulations Reveal How Salt Influences Clay Particles Agglomeration in Aqueous Dispersions

TTB Le, AR Finney, A Zen, T Bui, WJ Tay, K Chellappah, M Salvalaglio, A Michaelides, A Striolo

– J Chem Theory Comput

(2023)

20,

1612

(doi: 10.1021/acs.jctc.3c00719)

Supercomputing modelling of advanced materials: Preface

CRA Catlow, NH De Leeuw, A Michaelides, SM Woodley

– Philosophical transactions. Series A, Mathematical, physical, and engineering sciences

(2023)

381,

20220252

(doi: 10.1098/rsta.2022.0252)

Considerably Increased Dynamics of CO–Water Complexes over CO and Water Alone

C Bertram, C Zaum, W Fang, A Michaelides, K Morgenstern

– Nano letters

(2023)

23,

4793

(doi: 10.1021/acs.nanolett.3c00158)

pH-dependent water permeability switching and its memory in MoS2 membranes.

CY Hu, A Achari, P Rowe, H Xiao, S Suran, Z Li, K Huang, C Chi, CT Cherian, V Sreepal, PD Bentley, A Pratt, N Zhang, KS Novoselov, A Michaelides, RR Nair

– Nature

(2023)

616,

719

(doi: 10.1038/s41586-023-05849-4)

Mechanisms of adsorbing hydrogen gas on metal decorated graphene

YS Al-Hamdani, A Zen, A Michaelides, D Alfè

– Physical Review Materials

(2023)

035402

(doi: 10.1103/PhysRevMaterials.7.035402)