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  • Currently displaying 21 - 40 of 285 publications
Author(s)
Publication title
Journal Name
Publication year
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 Lett
(2025)
25
(doi: 10.1021/acs.nanolett.4c05184)
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
(doi: 10.1103/PhysRevMaterials.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 Discuss
(2025)
256
(doi: 10.1039/d4fd00107a)
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
Journal of Chemical Physics
(2024)
161
(doi: 10.1063/5.0239452)
Introduction to machine learning potentials for atomistic simulations.
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
Journal of Physics: Condensed Matter
(2024)
37
(doi: 10.1088/1361-648X/ad9657)
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
(doi: 10.1021/jacs.4c09911)
Crumbling crystals: on the dissolution mechanism of NaCl in water
N O'Neill, C Schran, SJ Cox, A Michaelides
Physical Chemistry Chemical Physics
(2024)
26
(doi: 10.1039/d4cp03115f)
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
(doi: 10.1021/jacs.4c07621)
The wetting of H2O by CO2
SGH Brookes, V Kapil, C Schran, A Michaelides
The Journal of chemical physics
(2024)
161
(doi: 10.1063/5.0224230)
Quasi-one-dimensional hydrogen bonding in nanoconfined ice.
P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil
Nat Commun
(2024)
15
(doi: 10.1038/s41467-024-51124-z)
How Accurate are Simulations and Experiments for the Lattice Energies of Molecular Crystals?
F Della Pia, A Zen, D Alfè, A Michaelides
Phys Rev Lett
(2024)
133
(doi: 10.1103/physrevlett.133.046401)
Local probing of the nanoscale hydration landscape of kaolinite basal facets in the presence of ions
C Cafolla, T Bui, TTB Le, A Zen, WJ Tay, A Striolo, A Michaelides, HC Greenwell, K Voïtchovsky
Materials Today Physics
(2024)
46
(doi: 10.1016/j.mtphys.2024.101504)
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
(doi: 10.1038/s41586-024-07435-8)
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
(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
The Journal of Physical Chemistry Letters
(2024)
15
(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 letters
(2024)
24
(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 Discuss
(2024)
249
(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 Discussions
(2024)
249
(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
(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
(doi: 10.1039/d3sc04740g)
Yusuf Hamied Department of Chemistry
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CB2 1EW
T: +44 (0) 1223 336300
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