Angelos Michaelides

University of Cambridge — United Kingdom

Physics and Astronomy · Physical Sciences

82h-index32.0kcitations396works8.22yr avg
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Research Topics

Advanced Chemical Physics Studies(97), Spectroscopy and Quantum Chemical Studies(63), nanoparticles nucleation surface interactions(62), Catalytic Processes in Materials Science(54), Machine Learning in Materials Science(48)

Publications396 total

How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets
The Journal of Chemical Physics·2025
Author Correction: The first-principles phase diagram of monolayer nanoconfined water
Nature·2025Open Access
<i>(Invited)</i> Molecular Insight into Ion Transport and Thermodynamics in Nanoconfined Electrolyte Solutions
ECS Meeting Abstracts·2025
Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces
arXiv (Cornell University)·2025Open Access
A foundation model for atomistic materials chemistry
The Journal of Chemical Physics·2025· 65 citedOpen Access
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Journal of Chemical Theory and Computation·2025· 1 citedOpen Access
How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets
arXiv (Cornell University)·2025Open Access
When Are Dopant <i>d</i>-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys
Journal of the American Chemical Society·2025· 2 citedOpen Access
Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields
Journal of the American Chemical Society·2025· 4 citedOpen Access
Unexpected Oversolubility of CO <sub>2</sub> Measured at Electrode–Electrolyte Interfaces
Journal of the American Chemical Society·2025· 3 citedOpen Access
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer
The Journal of Chemical Physics·2025· 4 citedOpen Access
CO <sub>2</sub> hydration at the air–water interface: A surface-mediated “in-and-out” mechanism
Proceedings of the National Academy of Sciences·2025· 6 citedOpen Access
Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo
The Journal of Chemical Physics·2025· 1 citedOpen Access
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
ArXiv.org·2025Open Access
An accurate and efficient framework for modelling the surface chemistry of ionic materials
Nature Chemistry·2025· 3 citedOpen Access
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride–Water Interface
Journal of the American Chemical Society·2025· 6 citedOpen Access
Low-density amorphous ice contains crystalline ice grains
Physical review. B./Physical review. B·2025· 4 citedOpen Access
Unexpected oversolubility of CO2 measured at electrode-electrolyte interfaces
2025Open Access
Nanoconfined superionic water is a molecular superionic
arXiv (Cornell University)·2025Open Access
Protons Accumulate at the Graphene–Water Interface
ACS Nano·2025· 16 citedOpen Access
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Frequent Co-authors

Jiří Klimeš(7), Michail Stamatakis(6), E. Charles H. Sykes(6), Matthew T. Darby(5), Dario Alfè(5), Javier Carrasco(5), Biswajit Santra(5), David A. King(4), P. Hu(4), Matthias Scheffler(4), Alexandre Tkatchenko(4), P.N. Rowe(4), Ali Alavi(3), Ben Slater(3), Christoph Schran(3), David R. Bowler(2), Michele Ceriotti(2), Sandip De(2), Piero Gasparotto(2), A. Hodgson(2)