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Martin Fitzner

Observed names: Fitzner, Martin, M. Fitzner
Observed institutions: F. Hoffmann-La Roche AG, Merck KGaA, Darmstadt (Germany), London Centre for Nanotechnology, Thomas Young Centre, European Theoretical Spectroscopy Facility, University College London, Friedrich Schiller University Jena
ORCID: 0000-0001-6790-4301
Observed ORCID: 0000-0001-6790-4301
OpenAlex ID: A5005213202
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
2016 · Gabriele C. Sosso, Ji Chen, et al. · Chemical Reviews · 975
The Many Faces of Heterogeneous Ice Nucleation: Interplay Between Surface Morphology and Hydrophobicity
2015 · Martin Fitzner, Gabriele C. Sosso, et al. · Journal of the American Chemical Society · 251
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Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
2019 · Jan Gerit Brandenburg, Andrea Zen, et al. · The Journal of Physical Chemistry Letters · 138
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Ice is born in low-mobility regions of supercooled liquid water
2019 · Martin Fitzner, Gabriele C. Sosso, et al. · Proceedings of the National Academy of Sciences · 129
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Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation
2017 · Martin Fitzner, Gabriele C. Sosso, et al. · Nature Communications · 78
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Predicting heterogeneous ice nucleation with a data-driven approach
2020 · Martin Fitzner, Philipp Pedevilla, et al. · Nature Communications · 76
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What makes a good descriptor for heterogeneous ice nucleation on OH-patterned surfaces
2017 · Philipp Pedevilla, Martin Fitzner, et al. · Physical review. B./Physical review. B · 71
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What can reaction databases teach us about Buchwald–Hartwig cross-couplings?
2020 · Martin Fitzner, Georg Wuitschik, et al. · Chemical Science · 64
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Machine Learning C–N Couplings: Obstacles for a General-Purpose Reaction Yield Prediction
2023 · Martin Fitzner, Georg Wuitschik, et al. · ACS Omega · 48
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Structural and electronic properties of α -tin nanocrystals from first principles
2013 · Sebastian Küfner, Jürgen Furthmüller, et al. · Physical Review B · 38
Accurate prediction of ice nucleation from room temperature water
2022 · Michael Benedict Davies, Martin Fitzner, et al. · Proceedings of the National Academy of Sciences · 37
Routes to cubic ice through heterogeneous nucleation
2021 · Michael Benedict Davies, Martin Fitzner, et al. · Proceedings of the National Academy of Sciences · 32
Heterogeneous seeded molecular dynamics as a tool to probe the ice nucleating ability of crystalline surfaces
2018 · Philipp Pedevilla, Martin Fitzner, et al. · The Journal of Chemical Physics · 29
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Topological α -Sn surface states versus film thickness and strain
2014 · S. Küfner, M. Fitzner, et al. · Physical Review B · 29
BayBE: a Bayesian Back End for experimental planning in the low-to-no-data regime
2025 · Martin Fitzner, Adrian Šošić, et al. · Digital Discovery · 24
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Communication: Truncated non-bonded potentials can yield unphysical behavior in molecular dynamics simulations of interfaces
2017 · Martin Fitzner, Laurent Joly, et al. · The Journal of Chemical Physics · 17
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How do interfaces alter the dynamics of supercooled water?
2022 · Piero Gasparotto, Martin Fitzner, et al. · Nanoscale · 16
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Bayesian Optimization Hackathon for Chemistry and Materials
2025 · Sterling Baird, Mehrad Ansari, et al. · ChemRxiv · 1
Talking to instruments: device-integration standards for self-driving laboratories
2026 · Willi Gottstein, Lukas Bromig, et al. · ChemRxiv
Talking to instruments: device-integration standards for self-driving laboratories
2026 · Willi Gottstein, Lukas Bromig, et al. · ChemRxiv
La Agente Óptima: Towards Agentic Self-Driving Laboratories
2026 · Müller, Marcel, Bai, Jiaru, et al. · arXiv (Cornell University)
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AC-BO Hackathon 2024 — All Projects
2024 · Jakob Zeitler, Ayodeji Ijishakin, et al. · Zenodo (CERN European Organization for Nuclear Research)
Research data supporting “Routes To Cubic Ice Through Heterogeneous Nucleation”
2021 · Michaelides, Angelos, Davies, Michael Benedict, et al. · Apollo (University of Cambridge)
IN_mW_Aug2020.csv
2020 · Martin Fitzner, Angelos Michaelides, et al. · Figshare
Merging data-driven and computational methods to understand ice nucleation
2018 · Martin Fitzner · UCL Discovery (University College London)
Works count: 34
Citation count: 2,054
H-index: 16
I10-index: 17
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