AM
Angelos Michaelides
cond-mat.mtrl-sciphysics.chem-phphysics.comp-phcond-mat.mes-hallcond-mat.softcond-mat.stat-mechIcemachine learning potentialsQuantum TheoryProtons
On Valency
published · living versionsW_645njv38·v1 · currentpublished
Water at the molecular frontier
with Mischa Bonn, Marie-Laure Bocquet, Andre Geim, Laura Fumagalli +1
1 version
W_m3kt26zu·v1published
W_cgkea8qz·v1published
Preprints & journals
248 papers in the corpus · 2001–2026How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene2610.09685v1 · Xavier R. Advincula, Yair Litman, Jiuyang Shi et al.2026 · 0 citationsarXiv
Assessing the Transferability of General-Purpose MachineLearning Interatomic Potentials for Heterogeneous Catalysis with HetCat262609.30621v1 · Alexandre Peuch, Giaan Kler-Young, Kaifeng Niu et al.2026 · 0 citationsarXiv
An Atlas and Design Rules for Single- and Dual-Atom Alloys2609.19087v1 · Fabian Berger, Yicheng Wang, E. Charles H. Sykes et al.2026 · 0 citationsarXiv
Breaking Water at Graphene Defects2609.11602v1 · Samuel G. H. Brookes, IniOluwa C. Popoola, Fabian Berger et al.2026 · 0 citationsarXivon Valency
When is nanoconfined water different from interfacial water?42023489 · Advincula, Xavier R, Schran, Christoph, Michaelides, Angelos2026 · 6 citationsFaraday discussions. 2026;266(0):81-95
Molecular and ion sieving with angstrom-channels: general discussion.42535429 · Advincula, Xavier R, Aluru, Narayana R, Barboiu, Mihail et al.2026 · 0 citationsFaraday discussions. 2026;266(0):399-410
Structure and dynamics of molecules in angstrom-scale confinement: general discussion.42584461 · Advincula, Xavier R, Aluru, Narayana R, Barboiu, Mihail et al.2026 · 0 citationsFaraday discussions. 2026;266(0):169-216
Stimuli-responsive flows in angstrom-scale channels: general discussion.42584867 · Aluru, Narayana R, Barboiu, Mihail, Bocquet, Lydéric et al.2026 · 0 citationsFaraday discussions. 2026;266(0):309-332
How reactive is water at the nanoscale and how to control it?42341132 · Advincula, Xavier R, Litman, Yair, Fong, Kara D et al.2026 · 9 citationsScience advances. 2026;12(26):eaeb5772
Controlling the phase behaviour of ultraconfined water via bilayer graphene stacking2606.21490v1 · Yixuan Pu, Benjamin X. Shi, Pavan Ravindra et al.2026 · 0 citationsarXiv
How reproducible are first-principles simulations of liquid water?2605.28798v1 · Niamh ONeill, Benjamin X. Shi, William J. Baldwin et al.2026 · 1 citationarXiv
Mechanisms for the formation of active sites in single-atom alloys.41969131 · Karageorgiou, Ioannis, Michaelides, Angelos, Berger, Fabian2026 · 1 citationNanoscale. 2026;18(18):9709-9722
Nuclear quantum effects amplify autoionization-driven superionic behaviour in nanoconfined monolayer water.42039791 · Ravindra, Pavan, Advincula, Xavier R, Shi, Benjamin X et al.2026 · 0 citationsChemical science. 2026;17(23):11466-11472
Nanoconfined superionic water is a molecular superionic.41961919 · Coles, Samuel W, Hajibabaei, Amir, Kapil, Venkat et al.2026 · 2 citationsScience advances. 2026;12(15):eadz6392
Breaking the Air-Water Paradigm: Ion Behavior at Hydrophobic Solid-Water Interfaces.41855396 · Advincula, Xavier R, Fong, Kara D, Wang, Yongkang et al.2026 · 4 citationsJournal of the American Chemical Society. 2026;148(12):12753-12763
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution2603.06800v1 · Niamh O'Neill, Benjamin X. Shi, William C. Witt et al.2026 · 0 citationsarXiv
False Metallization in Short-Ranged Machine Learned Interatomic Potentials2603.04228v1 · Isaac J. Parker, Mandy J. Hoffmann, William J. Baldwin et al.2026 · 1 citationarXiv
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy2603.02180v1 · Benjamin X. Shi, Kristina M. Herman, Flaviano Della Pia et al.2026 · 3 citationsarXiv
Stacking-Controlled Reactivity and Friction of Water in Atomic-Scale hBN Channels from First Principles10.26434/chemrxiv.10001703/v1 · V Sanguinetti, R Réocreux, X R Advincula et al.2026 · 0 citationsChemRxiv
Strain-Dependent Wetting of Graphene2601.20134v4 · Darren Wayne Lim, Xavier R. Advincula, William C. Witt et al.2026 · 0 citationsarXiv
How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets.41369061 · Kuryla, Domantas, Berger, Fabian, Csányi, Gábor et al.2025 · 13 citationsThe Journal of chemical physics. 2025;163(22)
Author Correction: The first-principles phase diagram of monolayer nanoconfined water.41331353 · Kapil, Venkat, Schran, Christoph, Zen, Andrea et al.2026 · 1 citationNature. 2025;648(8094):E15
A foundation model for atomistic materials chemistry.41230846 · Batatia, Ilyes, Benner, Philipp, Chiang, Yuan et al.2025 · 594 citationsThe Journal of chemical physics. 2025;163(18)
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water.41202309 · O'Neill, Niamh, Shi, Benjamin X, Baldwin, William J et al.2025 · 14 citationsJournal of chemical theory and computation. 2025;21(22):11710-11720
When Are Dopant d-States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys.41042720 · Berger, Fabian, Michaelides, Angelos2025 · 14 citationsJournal of the American Chemical Society. 2025;147(41):37079-37088
Entropy Governs the Structure and Reactivity of Water Dissociation Under Electric Fields.40994256 · Litman, Yair, Michaelides, Angelos2026 · 39 citationsJournal of the American Chemical Society. 2025;147(49):44885-44894
Unexpected Oversolubility of CO2 Measured at Electrode-Electrolyte Interfaces.40987572 · Coady, Zeke, Brookes, Samuel G H, Shen, Zhaohan et al.2025 · 11 citationsJournal of the American Chemical Society. 2025;147(40):36310-36319
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.40919967 · Della Pia, Flaviano, Shi, Benjamin X, Al-Hamdani, Yasmine S et al.2025 · 9 citationsThe Journal of chemical physics. 2025;163(10)
Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo.40827664 · Della Pia, Flaviano, Kler-Young, Giaan, Zen, Andrea et al.2025 · 2 citationsThe Journal of chemical physics. 2025;163(7)
CO2 hydration at the air-water interface: A surface-mediated "in-and-out" mechanism.40833411 · Brookes, Samuel G H, Kapil, Venkat, Michaelides, Angelos et al.2025 · 14 citationsProceedings of the National Academy of Sciences of the United States of America. 2025;122(34):e2502684122
An accurate and efficient framework for modelling the surface chemistry of ionic materials.40804537 · Shi, Benjamin X, Rosen, Andrew S, Schäfer, Tobias et al.2025 · 8 citationsNature chemistry. 2025;17(11):1688-1695
Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface.40768749 · Wang, Yongkang, Luo, Haojian, Advincula, Xavier R et al.2026 · 18 citationsJournal of the American Chemical Society. 2025;147(33):30107-30116
Accurate and efficient machine learning interatomic potentials for finite temperature modelling of molecular crystals.40417296 · Della Pia, Flaviano, Shi, Benjamin X, Kapil, Venkat et al.2026 · 15 citationsChemical science. 2025;16(25):11419-11433
Protons Accumulate at the Graphene-Water Interface.40294165 · Advincula, Xavier R, Fong, Kara D, Michaelides, Angelos et al.2026 · 30 citationsACS nano. 2025;19(18):17728-17737
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset.40202142 · Shi, Benjamin X, Della Pia, Flaviano, Al-Hamdani, Yasmine S et al.2025 · 13 citationsThe Journal of chemical physics. 2025;162(14)
On the Physical Origins of Reduced Ionic Conductivity in Nanoconfined Electrolytes.40130707 · Fong, Kara D, Grey, Clare P, Michaelides, Angelos2026 · 30 citationsACS nano. 2025;19(13):13191-13201
Efficient exploration of reaction pathways using reaction databases and active learning.40116310 · Kuryla, Domantas, Csányi, Gábor, van Duin, Adri C T et al.2025 · 13 citationsThe Journal of chemical physics. 2025;162(11)
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.40035582 · Tribello, Gareth A, Bonomi, Massimiliano, Bussi, Giovanni et al.2025 · 35 citationsThe Journal of chemical physics. 2025;162(9)
Defects induce phase transition from dynamic to static rippling in graphene.40020187 · Thiemann, Fabian L, Scalliet, Camille, Müller, Erich A et al.2025 · 16 citationsProceedings of the National Academy of Sciences of the United States of America. 2025;122(9):e2416932122
CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism2502.08348v2 · Samuel G. H. Brookes, Venkat Kapil, Angelos Michaelides et al.2025 · 0 citationsarXiv
Importance of Ion Size on the Dominance of Water-Ion Versus Water-Water Interactions in Au-Supported Solvatomers.39885831 · Weber, Irene, Penschke, Christopher, Michaelides, Angelos et al.2025 · 2 citationsNano letters. 2025;25(6):2188-2194
Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies.39329168 · Kaur, Harveen, Della Pia, Flaviano, Batatia, Ilyes et al.2026 · 59 citationsFaraday discussions. 2025;256(0):120-138
Momentum tunnelling between nanoscale liquid flows.39747601 · Coquinot, Baptiste, Bui, Anna T, Toquer, Damien et al.2026 · 26 citationsNature nanotechnology. 2025;20(3):397-403
On the increase of the melting temperature of water confined in one-dimensional nano-cavities.39655676 · Della Pia, Flaviano, Zen, Andrea, Kapil, Venkat et al.2024 · 5 citationsThe Journal of chemical physics. 2024;161(22)
Introduction to machine learning potentials for atomistic simulations.39577092 · Thiemann, Fabian L, O'Neill, Niamh, Kapil, Venkat et al.2024 · 35 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2024;37(7)
Ultracompact Electrical Double Layers at TiO2(110) Electrified Interfaces.39586092 · Nadeem, Immad M, Penschke, Christopher, Chen, Ji et al.2026 · 5 citationsJournal of the American Chemical Society. 2024;146(49):33443-33451
Crumbling crystals: on the dissolution mechanism of NaCl in water.39417378 · O'Neill, Niamh, Schran, Christoph, Cox, Stephen J et al.2026 · 19 citationsPhysical chemistry chemical physics : PCCP. 2024;26(42):26933-26942
Nuclear quantum effects induce superionic proton transport in nanoconfined water2410.03272v1 · Pavan Ravindra, Xavier R. Advincula, Benjamin X. Shi et al.2024 · 0 citationsarXiv
Bringing Molecules Together: Synergistic Coadsorption at Dopant Sites of Single Atom Alloys.39356554 · Berger, Fabian, Schumann, Julia, Réocreux, Romain et al.2026 · 8 citationsJournal of the American Chemical Society. 2024
The wetting of H2O by CO2.39193944 · Brookes, Samuel G H, Kapil, Venkat, Schran, Christoph et al.2024 · 8 citationsThe Journal of chemical physics. 2024;161(8)
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