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  • Currently displaying 1 - 20 of 272 publications
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
– Journal of Chemical Physics
(2025)
162,
144107
(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,
13191
(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
– The Journal of Chemical Physics
(2025)
162,
114122
(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
– The Journal of chemical physics
(2025)
162,
092501
(doi: 10.1063/5.0251501)
Defects induce phase transition from dynamic to static rippling in graphene
FL Thiemann, C Scalliet, EA Müller, A Michaelides
– Proceedings of the National Academy of Sciences of the United States of America
(2025)
122,
e2416932122
(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,
2188
(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,
015401
(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,
120
(doi: 10.1039/d4fd00107a)
Momentum tunnelling between nanoscale liquid flows.
B Coquinot, AT Bui, D Toquer, A Michaelides, N Kavokine, SJ Cox, L Bocquet
– Nat Nanotechnol
(2025)
20,
397
(doi: 10.1038/s41565-024-01842-8)
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
(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,
073002
(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,
33443
(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,
26933
(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,
28119
(doi: 10.1021/jacs.4c07621)
The wetting of H2O by CO2.
SGH Brookes, V Kapil, C Schran, A Michaelides
– J Chem Phys
(2024)
161,
084711
(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,
7301
(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
– Physical Review Letters
(2024)
133,
046401
(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,
101504
(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,
619
(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,
5306
(doi: 10.1021/acs.jctc.4c00379)

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