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  • Currently displaying 1 - 20 of 285 publications
Author(s)
Publication title
Journal Name
Publication year
When Are Dopant <i>d</i>-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys.
F Berger, A Michaelides
Journal of the American Chemical Society
(2025)
147
(doi: 10.1021/jacs.5c07771)
Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields.
Y Litman, A Michaelides
J Am Chem Soc
(2025)
(doi: 10.1021/jacs.5c12397)
Unexpected Oversolubility of CO2 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)
CO2 hydration at the air-water interface: A surface-mediated "in-and-out" mechanism.
SGH Brookes, V Kapil, A Michaelides, C Schran
Proc Natl Acad Sci U S A
(2025)
122
(doi: 10.1073/pnas.2502684122)
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
The Journal of Chemical Physics
(2025)
163
(doi: 10.1063/5.0283254)
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
Nat Chem
(2025)
(doi: 10.1038/s41557-025-01884-y)
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
Journal of the American Chemical Society
(2025)
147
(doi: 10.1021/jacs.5c07827)
Low-density amorphous ice contains crystalline ice grains
MB Davies, A Rosu-Finsen, CG Salzmann, A Michaelides
Physical Review B
(2025)
112
(doi: 10.1103/physrevb.112.024203)
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)
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)
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
The 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
Proceedings of the National Academy of Sciences of the United States of America
(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 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)
Yusuf Hamied Department of Chemistry
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