Frontiers of Multi-scale Modeling in Materials, Energy & Catalysis XI

Session

Session 5

18 Jun 2025, 09:00

14. Finite Temperature Crystal Structure Predict

Matt Probert

18/06/2025, 09:00

15. Charting Catalysis: Unveiling Regime Boundaries in Kinetic Phase Diagrams Through Concentration Profiles

Maryke Kouyate

18/06/2025, 09:20

16. ddmo: A Data Driven Model Optimization for Python

Gianmarco Ducci

18/06/2025, 09:40

17. ESEM Automation - Dual Magnification & Advanced Automation

Maurits Vuijk

18/06/2025, 10:00

18. Innovating Catalytic Feature Engineering for Self-Driving Labs

Charles Percival Warren Pare

18/06/2025, 10:20

19. Charge Equilibration in Machine Learning Potentials

Martin Vondrak

18/06/2025, 11:00

20. Bayesian Uncertainty Estimates for Spin-Component-Scaled Second-Order Møller-Plesset Perturbation Theory

Elisabeth Keller

18/06/2025, 11:20

21. Towards Theoretical UV/Vis Spectra with Experimental Accuracy. Benchmarks for Spiropyran Photoswitches

Robert Strothmann

18/06/2025, 11:40

22. Surface Nanoclustering of Cu(111) and Cu(100) During CO Electro-Oxidation in Alkaline Electrolytes

Andrea Auer

19/06/2025, 09:00

23. Splitting Water Without Falling Apart: Accelerating the Understanding of NiFeV LDH via Genetic Algorithms

Juan Manuel Lombardi

19/06/2025, 09:20

24. Graphene Flakes on Autopilot: Toward Autonomous Growth Control of 2‑D Materials with ViT‑Based World Models

Damián Baláž

19/06/2025, 09:40

25. From Electron Conductivity to Polaron Hopping in SOEC Interfaces - Using LSM Thin Films on YSZ as a Model System

Patricia König

19/06/2025, 10:00