Area of research
Materials Chemistry · Computational Theory and Mathematics
Research interest
Research interests include Machine Learning in Materials Science, X-ray Diffraction in Crystallography, Computational Drug Discovery Methods, and Microstructure and mechanical properties.
A foundation model for atomistic materials chemistry
Shared metadata for data-centric materials science
Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum
The atomic simulation environment—a Python library for working with atoms
Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces
Atomistic aspects of fracture
A framework for machine‐learning‐augmented multiscale atomistic simulations on parallel supercomputers
Low Speed Crack Propagation via Kink Formation and Advance on the Silicon (110) Cleavage Plane
Dissociative Chemisorption of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Inducing Stress Corrosion Cracking in Silicon Crystals