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  • Currently displaying 1 - 20 of 275 publications
Author(s)
Publication title
Journal Name
Publication year
Protons Accumulate at the Graphene–Water Interface
XR Advincula, KD Fong, A Michaelides, C Schran
ACS Nano
(2025)
19
(doi: 10.1021/acsnano.5c02053)
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset.
BX Shi, F Della Pia, YS Al-Hamdani, A Michaelides, D Alfè, A Zen
J Chem Phys
(2025)
162
(doi: 10.1063/5.0254021)
On the Physical Origins of Reduced Ionic Conductivity in Nanoconfined Electrolytes
KD Fong, CP Grey, A Michaelides
ACS nano
(2025)
19
(doi: 10.1021/acsnano.4c18956)
Efficient exploration of reaction pathways using reaction databases and active learning.
D Kuryla, G Csányi, ACT van Duin, A Michaelides
J Chem Phys
(2025)
162
(doi: 10.1063/5.0235715)
PLUMED Tutorials: A collaborative, community-driven learning ecosystem
GA Tribello, M Bonomi, G Bussi, C Camilloni, BI Armstrong, A Arsiccio, S Aureli, F Ballabio, M Bernetti, L Bonati, SGH Brookes, ZF Brotzakis, R Capelli, M Ceriotti, K-T Chan, P Cossio, S Dasetty, D Donadio, B Ensing, AL Ferguson, G Fraux, JD Gale, FL Gervasio, T Giorgino, NSM Herringer, GM Hocky, SE Hoff, M Invernizzi, O Languin-Cattoën, V Leone, V Limongelli, O Lopez-Acevedo, F Marinelli, P Febrer Martinez, M Masetti, S Mehdi, A Michaelides, MH Murtada, M Parrinello, PM Piaggi, A Pietropaolo, F Pietrucci, S Pipolo, C Pritchard, P Raiteri, S Raniolo, D Rapetti, V Rizzi, J Rydzewski, M Salvalaglio, C Schran, A Seal, A Shayesteh Zadeh, TFD Silva, V Spiwok, G Stirnemann, D Sucerquia, P Tiwary, O Valsson, M Vendruscolo, GA Voth, AD White, J Wu
Journal of Chemical Physics
(2025)
162
(doi: 10.1063/5.0251501)
Defects induce phase transition from dynamic to static rippling in graphene.
FL Thiemann, C Scalliet, EA Müller, A Michaelides
Proc Natl Acad Sci U S A
(2025)
122
(doi: 10.1073/pnas.2416932122)
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)
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 Discussions
(2025)
256
(doi: 10.1039/d4fd00107a)
Momentum tunnelling between nanoscale liquid flows
B Coquinot, AT Bui, D Toquer, A Michaelides, N Kavokine, SJ Cox, L Bocquet
Nature nanotechnology
(2025)
20
(doi: 10.1038/s41565-024-01842-8)
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals
F Della Pia, BX Shi, V Kapil, A Zen, D Alfè, A Michaelides
Chemical Science
(2025)
(doi: 10.1039/d5sc01325a)
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 : an Institute of Physics journal
(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
J Am Chem Soc
(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 : PCCP
(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
Journal of the American Chemical Society
(2024)
146
(doi: 10.1021/jacs.4c07621)
The wetting of H2O by CO2.
SGH Brookes, V Kapil, C Schran, A Michaelides
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
Nature communications
(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, TT Bao 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)
Yusuf Hamied Department of Chemistry
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