Julia Westermayr

1. S <scp>pai</scp> NN: equivariant message passing for excited-state nonadiabatic molecular dynamics
   2024/01/01 by Sascha Mausenberger, Carolin Müller, Alexandre Tkatchenko +3 · 1 voice · 5 citations
   Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Spectroscopy and Quantum Chemical Studies
2. Machine learning for nonadiabatic molecular dynamics: best practices and recent progress
   2025/01/01 by Carolin Müller, Štěpán Sršeň, Brigitta Bachmair +7 · 1 voice · 3 citations
   Physics and Astronomy · Materials Science · Biochemistry, Genetics and Molecular Biology · #Spectroscopy and Quantum Chemical Studies #Machine Learning in Materials Science #Protein Structure and Dynamics
3. Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations
   2025/02/28 by Rhyan Barrett, Johannes C. B. Dietschreit, Barrett, Rhyan +3 · 2 voices · 2 citations
   #physics.comp-ph #math-ph
4. Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
   2025/02/18 by Rhyan Barrett, Christoph Ortner, Barrett, Rhyan +3 · 1 voice · 2 citations
   Physics and Astronomy · Engineering · #Advanced Optical Sensing Technologies #Semiconductor Quantum Structures and Devices #Terahertz technology and applications
5. Reinforcement Learning for Traversing Chemical Structure Space: Optimizing Transition States and Minimum Energy Paths of Molecules
   2024/01/03 by Rhyan Barrett, Julia Westermayr · 1 voice · 1 citation
   Materials Science · Computer Science · Engineering · #Machine Learning in Materials Science #Computational Drug Discovery Methods #Process Optimization and Integration
6. Photochemical deracemization of 2,3-allenoic acids mediated by a sensitizing chiral phosphoric acid catalyst
   2025/01/01 by Max Stierle, Daniel Bitterlich, Julia Westermayr +1 · 1 voice · 1 citation
   Chemistry · Materials Science · #Radical Photochemical Reactions #Porphyrin and Phthalocyanine Chemistry #Photochromic and Fluorescence Chemistry