Current Position
Assistant Professor in Computational Atomic-Scale Materials Science at the Cavendish Laboratory, Department of Physics, University of Cambridge
Find out more about our work at https://www.fast-group.phy.cam.ac.uk/.
Research
Water remains the most fascinating liquid in our world. In order to provide new insights into aqueous phase behavior, I am developing machine learning methodology trained on accurate electronic structure calculations. In close collaboration with experiment, I apply these models to water in complex environments. Overall, my research aims at the modelling of aqueous systems at previously unreachable accuracy to provide reliable structural and dynamical insights into the aqueous phase.
Education
Undergraduate
- Ruhr-University Bochum, Bachelor (2013) & Master (2015) of Science in Chemistry
- Stanford University, Visiting graduate student (2015) in the group of Prof. Thomas Markland
Postgraduate
- Ruhr-University Bochum, PhD (2016-2019) in the group of Prof. Dominik Marx, Title: "Properties of Hydrogen Bonding at Ultra-low Temperatures in Bosonic Quantum Solvents"
- École Normale Supérieure, Visiting graduate student (2016) in the group of Prof. Rodolphe Vuilleumier
- Charles University Prague, PostDoc (2019) in the group of Dr. Ondrej Marsalek
- University College London (2020), PostDoc in the group of Prof. Angelos Michaelides
Publications
From Accurate Quantum Chemistry to Converged Thermodynamics for Ion Pairing in Solution
(2026)
False Metallization in Short-Ranged Machine Learned Interatomic Potentials
(2026)
A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data
J Chem Inf Model
(2026)
acs.jcim.5c02106
(doi: 10.1021/acs.jcim.5c02106)
Cutting Through the Noise: On-the-fly Outlier Detection for Robust Training of Machine Learning Interatomic Potentials
(2026)
(doi: 10.48550/arxiv.2602.08849)
Revealing Strain Effects on the Graphene-Water Contact Angle Using a Machine Learning Potential
(2026)
(doi: 10.48550/arxiv.2601.20134)
When Is Nanoconfined Water Different From Interfacial Water?
Faraday Discussions
(2026)
(doi: 10.1039/d5fd00165j)
Multi-head committees enable direct uncertainty prediction for atomistic foundation models
J Chem Phys
(2025)
163
234103
(doi: 10.1063/5.0302097)
Author Correction: The first-principles phase diagram of monolayer nanoconfined water.
Nature
(2025)
648
e15
(doi: 10.1038/s41586-025-09872-5)
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