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  • Currently displaying 1 - 20 of 322 publications
Author(s)
Publication title
Journal Name
Publication year
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
N O'Neill, BX Shi, WC Witt, BI Armstrong, WJ Baldwin, P Raiteri, C Schran, A Michaelides, JD Gale
(2026)
When Is Nanoconfined Water Different From Interfacial Water?
XR Advincula, C Schran, A Michaelides
(2025)
How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets
D Kuryla, F Berger, G Csányi, A Michaelides
The Journal of chemical physics
(2025)
163
(doi: 10.1063/5.0296997)
The first-principles phase diagram of monolayer nanoconfined water (Vol 609, pg 512, 2022)
V Kapil, C Schran, A Zen, J Chen, CJ Pickard, A Michaelides
Nature
(2025)
648
(doi: 10.1038/s41586-025-09872-5)
Mechanisms for the Formation of Active Sites in Single-Atom Alloys
I Karageorgiou, A Michaelides, F Berger
(2025)
(Invited) Molecular Insight into Ion Transport and Thermodynamics in Nanoconfined Electrolyte Solutions
KD Fong, CP Grey, A Michaelides
ECS Meeting Abstracts
(2025)
MA2025-02
(doi: 10.1149/ma2025-02542614mtgabs)
Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces
XR Advincula, KD Fong, Y Wang, C Schran, M Bonn, A Michaelides, Y Litman
(2025)
A foundation model for atomistic materials chemistry.
I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, XR Advincula, M Asta, M Avaylon, WJ Baldwin, F Berger, N Bernstein, A Bhowmik, F Bigi, SM Blau, V Cărare, M Ceriotti, S Chong, JP Darby, S De, F Della Pia, VL Deringer, R Elijošius, Z El-Machachi, E Fako, F Falcioni, AC Ferrari, JLA Gardner, MJ Gawkowski, A Genreith-Schriever, J George, REA Goodall, J Grandel, CP Grey, P Grigorev, S Han, W Handley, HH Heenen, K Hermansson, CH Ho, S Hofmann, C Holm, J Jaafar, KS Jakob, H Jung, V Kapil, AD Kaplan, N Karimitari, JR Kermode, P Kourtis, N Kroupa, J Kullgren, MC Kuner, D Kuryla, G Liepuoniute, C Lin, JT Margraf, I-B Magdău, A Michaelides, JH Moore, AA Naik, SP Niblett, SW Norwood, N O'Neill, C Ortner, KA Persson, K Reuter, AS Rosen, LAM Rosset, LL Schaaf, C Schran, BX Shi, E Sivonxay, TK Stenczel, C Sutton, V Svahn, TD Swinburne, J Tilly, C van der Oord, S Vargas, E Varga-Umbrich, T Vegge, M Vondrák, Y Wang, WC Witt, T Wolf, F Zills, G Csányi
The Journal of Chemical Physics
(2025)
163
(doi: 10.1063/5.0297006)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
N O'Neill, BX Shi, WJ Baldwin, WC Witt, G Csányi, JD Gale, A Michaelides, C Schran
Journal of Chemical Theory and Computation
(2025)
21
(doi: 10.1021/acs.jctc.5c01377)
How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
D Kuryla, F Berger, G Csányi, A Michaelides
(2025)
(doi: 10.48550/arxiv.2510.19774)
When Are Dopant <i>d</i>-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys.
F Berger, A Michaelides
J Am Chem Soc
(2025)
147
(doi: 10.1021/jacs.5c07771)
Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields
Y Litman, A Michaelides
Journal of the American Chemical Society
(2025)
147
(doi: 10.1021/jacs.5c12397)
Unexpected Oversolubility of CO<sub>2</sub> Measured at Electrode-Electrolyte Interfaces.
Z Coady, SGH Brookes, Z Shen, BJ Rhodes, G Mapstone, Z Xu, W Yu, H Nishihara, C Schran, A Michaelides, AC Forse
Journal of the American Chemical Society
(2025)
147
(doi: 10.1021/jacs.5c09712)
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
F Della Pia, BX Shi, YS Al-Hamdani, D Alfé, TA Anderson, M Barborini, A Benali, M Casula, ND Drummond, M Dubecký, C Filippi, PRC Kent, JT Krogel, P López Ríos, A Lüchow, Y Luo, A Michaelides, L Mitas, K Nakano, RJ Needs, MC Per, A Scemama, J Schultze, R Shinde, E Slootman, S Sorella, A Tkatchenko, M Towler, CJ Umrigar, LK Wagner, WA Wheeler, H Zhou, A Zen
The Journal of Chemical Physics
(2025)
163
(doi: 10.1063/5.0272974)
A foundation model for atomistic materials chemistry
I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, XR Advincula, M Asta, M Avaylon, WJ Baldwin, F Berger, N Bernstein, A Bhowmik, F Bigi, SM Blau, V Cărare, M Ceriotti, S Chong, JP Darby, S De, F Della Pia, VL Deringer, R Elijošius, Z El-Machachi, F Falcioni, E Fako, AC Ferrari, JLA Gardner, MJ Gawkowski, A Genreith-Schriever, J George, REA Goodall, J Grandel, CP Grey, P Grigorev, S Han, W Handley, HH Heenen, K Hermansson, C Holm, CH Ho, S Hofmann, J Jaafar, KS Jakob, H Jung, V Kapil, AD Kaplan, N Karimitari, JR Kermode, P Kourtis, N Kroupa, J Kullgren, MC Kuner, D Kuryla, G Liepuoniute, C Lin, JT Margraf, I-B Magdău, A Michaelides, JH Moore, AA Naik, SP Niblett, SW Norwood, N O'Neill, C Ortner, KA Persson, K Reuter, AS Rosen, LAM Rosset, LL Schaaf, C Schran, BX Shi, E Sivonxay, TK Stenczel, V Svahn, C Sutton, TD Swinburne, J Tilly, C van der Oord, S Vargas, E Varga-Umbrich, T Vegge, M Vondrák, Y Wang, WC Witt, T Wolf, F Zills, G Csányi
(2025)
(doi: 10.48550/arxiv.2401.00096)
CO 2 hydration at the air–water interface: A surface-mediated “in-and-out” mechanism
SGH Brookes, V Kapil, A Michaelides, C Schran
Proceedings of the National Academy of Sciences
(2025)
122
(doi: 10.1073/pnas.2502684122)
Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo
F Della Pia, G Kler-Young, A Zen, F Berger, D Alfè, A Michaelides
J Chem Phys
(2025)
163
(doi: 10.1063/5.0283254)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
N O'Neill, BX Shi, W Baldwin, WC Witt, G Csányi, JD Gale, A Michaelides, C Schran
(2025)
(doi: 10.48550/arxiv.2508.13391)
How reactive is water at the nanoscale and how to control it?
XR Advincula, Y Litman, KD Fong, WC Witt, C Schran, A Michaelides
(2025)
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
Nature Chemistry
(2025)
17
(doi: 10.1038/s41557-025-01884-y)
Yusuf Hamied Department of Chemistry
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