معرفی
Junior Professor Dr. Julia Westermayr leads the Theoretical Chemistry of Materials Design group at the Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry (Leipzig University). Her interdisciplinary research bridges machine learning, quantum chemistry, and materials science to advance molecular simulations and reaction mechanism discovery.
- Academic rank: Assistant Professor (Junior Professor)
- Research focus: AI-driven excited-state dynamics, interatomic potentials, CO₂ conversion, and photocatalysis
- Key collaborators: Bell Flavors & Fragrances GmbH, ScaDS.AI, TU Berlin, University of Vienna
Her team develops transferable ML models for nonadiabatic molecular dynamics, enabling long-timescale simulations of photodriven processes at metal surfaces and solvent environments. Recent work includes equivariant neural networks for UV absorption spectra and generative AI for molecular design. The group actively trains PhD students like Daniel Bitterlich, Peter Fichtelmann, and Robin Curth, while hosting international researchers from institutions like Bologna and Vienna.
Research trends span Computational Chemistry (15/15 articles), with subfields including Excited-State Nonadiabatic Dynamics, Interatomic Potential Modeling, Photochemistry, Semiconductor Design, Reaction Mechanism Discovery, and ML-Augmented Quantum Simulations.
The group participates in major scientific collaborations (DFG Cluster of Excellence, ScaDS.AI) and industry partnerships (Bell Flavors & Fragrances GmbH). They host regular research stays (e.g., Sascha Mausenberger from Vienna) and student internships, while maintaining active presence at conferences like PsiK2025.
حوزههای پژوهشی
