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  • Currently displaying 1 - 20 of 267 publications
Importance of Ion Size on the Dominance of Water-Ion Versus Water-Water Interactions in Au-Supported Solvatomers.
I Weber, C Penschke, A Michaelides, K Morgenstern
– Nano Letters
(2025)
Cooperative CO2 capture via oxalate formation on metal-decorated graphene
IC Popoola, BX Shi, F Berger, A Michaelides, A Zen, D Alfè, YS Al-Hamdani
– Physical Review Materials
(2025)
9,
015401
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies.
H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil
– Faraday discussions
(2025)
256,
120
Momentum tunnelling between nanoscale liquid flows.
B Coquinot, AT Bui, D Toquer, A Michaelides, N Kavokine, SJ Cox, L Bocquet
– Nature Nanotechnology
(2025)
1
On the increase of the melting temperature of water confined in one-dimensional nano-cavities.
F Della Pia, A Zen, V Kapil, FL Thiemann, D Alfè, A Michaelides
– J Chem Phys
(2024)
161,
224706
Introduction to machine learning potentials for atomistic simulations.
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
– Journal of physics. Condensed matter : an Institute of Physics journal
(2024)
37,
073002
Ultracompact Electrical Double Layers at TiO2(110) Electrified Interfaces
IM Nadeem, C Penschke, J Chen, X Torrelles, A Wilson, H Hussain, G Cabailh, O Bikondoa, J Imran, C Nicklin, R Lindsay, J Zegenhagen, MO Blunt, A Michaelides, G Thornton
– Journal of the American Chemical Society
(2024)
146,
33443
Crumbling crystals: on the dissolution mechanism of NaCl in water.
N O'Neill, C Schran, SJ Cox, A Michaelides
– Physical chemistry chemical physics : PCCP
(2024)
26,
26933
Bringing Molecules Together: Synergistic Coadsorption at Dopant Sites of Single Atom Alloys
F Berger, J Schumann, R Réocreux, M Stamatakis, A Michaelides
– J Am Chem Soc
(2024)
146,
28119
The wetting of H2O by CO2.
SGH Brookes, V Kapil, C Schran, A Michaelides
– The Journal of chemical physics
(2024)
161,
084711
Quasi-one-dimensional hydrogen bonding in nanoconfined ice.
P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil
– Nat Commun
(2024)
15,
7301
How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?
F Della Pia, A Zen, D Alfè, A Michaelides
– Physical review letters
(2024)
133,
046401
Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions
C Cafolla, T Bui, TT Bao Le, A Zen, WJ Tay, A Striolo, A Michaelides, HC Greenwell, K Voïtchovsky
– Materials Today Physics
(2024)
46,
101504
Control of proton transport and hydrogenation in double-gated graphene.
J Tong, Y Fu, D Domaretskiy, F Della Pia, P Dagar, L Powell, D Bahamon, S Huang, B Xin, RN Costa Filho, LF Vega, IV Grigorieva, FM Peeters, A Michaelides, M Lozada-Hidalgo
– Nature
(2024)
630,
619
Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters
BX Shi, DJ Wales, A Michaelides, CW Myung
– J Chem Theory Comput
(2024)
20,
5306
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
– Journal of Physical Chemistry Letters
(2024)
15,
6081
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
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 Discuss
(2024)
249,
243
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
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