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  • Currently displaying 41 - 60 of 345 publications
Author(s)
Publication title
Journal Name
Publication year
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)
16
(doi: 10.1039/d5sc01325a)
Nanoconfined superionic water is a molecular superionic
SW Coles, A Hajibabaei, V Kapil, XR Advincula, C Schran, SJ Cox, A Michaelides
(2025)
(doi: 10.48550/arxiv.2505.14171)
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
The Journal of chemical physics
(2025)
162
(doi: 10.1063/5.0254021)
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface
Y Wang, H Luo, XR Advincula, Z Zhao, A Esfandiar, D Wu, KD Fong, L Gao, AS Hazrah, T Taniguchi, C Schran, Y Nagata, L Bocquet, M-L Bocquet, Y Jiang, A Michaelides, M Bonn
(2025)
(doi: 10.48550/arxiv.2504.01152)
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
The Journal of Chemical Physics
(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
J Chem Phys
(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
Proceedings of the National Academy of Sciences
(2025)
122
(doi: 10.1073/pnas.2416932122)
Protons accumulate at the graphene-water interface
XR Advincula, KD Fong, A Michaelides, C Schran
(2025)
(doi: 10.48550/arxiv.2408.04487)
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 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
(2025)
(doi: 10.48550/arxiv.2501.01253)
Momentum tunnelling between nanoscale liquid flows
B Coquinot, A Bui, D Toquer, A Michaelides, N Kavokine, SJ Cox, L Bocquet
Nature Nanotechnology
(2025)
(doi: 10.1038/s41565-024-01842-8)
On the physical origins of reduced ionic conductivity in nanoconfined electrolytes
KD Fong, CP Grey, A Michaelides
(2024)
(doi: 10.26434/chemrxiv-2024-3p7hg)
An accurate and efficient framework for modelling the surface chemistry of ionic materials
BX Shi, AS Rosen, T Schäfer, A Grüneis, V Kapil, A Zen, A Michaelides
(2024)
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
(doi: 10.1063/5.0239452)
Introduction to machine learning potentials for atomistic simulations
FL Thiemann, N O'Neill, V Kapil, A Michaelides, C Schran
J Phys Condens Matter
(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)
(doi: 10.48550/arxiv.2412.03595)
Yusuf Hamied Department of Chemistry
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