Professor
Publications
Design Space of Self--Consistent Electrostatic Machine Learning Interatomic Potentials
(2026)
(doi: 10.48550/arxiv.2603.14700)
Roadmap on Advancements of the FHI-aims Software Package
Electronic Structure
(2026)
(doi: 10.1088/2516-1075/ae8067)
Integrating Charge Equilibration with Equivariant Machine-Learning Interatomic Potentials
J Chem Theory Comput
(2026)
22
6874
(doi: 10.1021/acs.jctc.6c00553)
Fine-tuning MLIP foundation models: strategies for accuracy and transferability
(2026)
(doi: 10.48550/arxiv.2606.12704)
Better without U: impact of selective Hubbard U correction on foundational MLIPs
Machine Learning: Science and Technology
(2026)
7
035033
(doi: 10.1088/2632-2153/ae6be5)
DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials
(2026)
(doi: 10.48550/arxiv.2605.28905)
How reproducible are first-principles simulations of liquid water?
(2026)
(doi: 10.48550/arxiv.2605.28798)
Bottom-up synthesis of molecular nanodiamond from nanographene
Nature
(2026)
655
102
(doi: 10.1038/s41586-026-10669-3)
Accelerated Reaction Exploration across Scales: A Hybrid Operando and Modeling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide
J Am Chem Soc
(2026)
148
21996
(doi: 10.1021/jacs.6c03511)
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