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  • Currently displaying 41 - 60 of 322 publications
Author(s)
Publication title
Journal Name
Publication year
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
The 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)
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-Cattöen, V Leone, V Limongelli, O Lopez-Acevedo, F Marinelli, PF 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, AS Zadeh, TFD Silva, V Spiwok, G Stirnemann, D Sucerquia, P Tiwary, O Valsson, M Vendruscolo, GA Voth, AD White, J Wu
(2024)
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)
Nuclear quantum effects induce superionic proton transport in nanoconfined water
P Ravindra, XR Advincula, BX Shi, SW Coles, A Michaelides, V Kapil
(2024)
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)
Introduction to machine learning potentials for atomistic simulations
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
(2024)
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
Nature Communications
(2024)
15
(doi: 10.1038/s41467-024-51124-z)
Protons accumulate at the graphene-water interface
XR Advincula, KD Fong, A Michaelides, C Schran
(2024)
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
(doi: 10.1103/PhysRevLett.133.046401)
First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects
V Kapil, DP Kovacs, G Csanyi, A Michaelides
FARADAY DISCUSSIONS
(2024)
249
(doi: 10.1039/D3FD00113J)
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)
The Wetting of H$_2$O by CO$_2$
SGH Brookes, V Kapil, C Schran, A Michaelides
(2024)
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)
Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene
IC Popoola, BX Shi, F Berger, A Zen, D Alfè, A Michaelides, YS Al-Hamdani, .
(2024)
(doi: 10.48550/arxiv.2406.03795)
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
(doi: 10.1021/acs.jpclett.4c01030)
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
(2024)
(doi: 10.48550/arxiv.2405.20217)
Yusuf Hamied Department of Chemistry
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