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

Session

Session 5

Jun 18, 2025, 9:00 AM

14. Finite Temperature Crystal Structure Predict

Matt Probert

6/18/25, 9:00 AM

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

Maryke Kouyate

6/18/25, 9:20 AM

16. ddmo: A Data Driven Model Optimization for Python

Gianmarco Ducci

6/18/25, 9:40 AM

17. ESEM Automation - Dual Magnification & Advanced Automation

Maurits Vuijk

6/18/25, 10:00 AM

18. Innovating Catalytic Feature Engineering for Self-Driving Labs

Charles Percival Warren Pare

6/18/25, 10:20 AM

19. Charge Equilibration in Machine Learning Potentials

Martin Vondrak

6/18/25, 11:00 AM

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

Elisabeth Keller

6/18/25, 11:20 AM

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

Robert Strothmann

6/18/25, 11:40 AM

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

Andrea Auer

6/19/25, 9:00 AM

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

Juan Manuel Lombardi

6/19/25, 9:20 AM

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

Damián Baláž

6/19/25, 9:40 AM

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

Patricia König

6/19/25, 10:00 AM