Introductory Remarks

 Quantum Chemistry and Molecular Modeling at BASF

The Ductile-brittle Transition in Metals

Ab-initio Modeling of Wurtzite AlBScN and Characterization of AlBScN Piezoelectric thin Film Surface Acoustic Wave Devices Covering 4-8 GHz

Auxiliary Field Quantum Monte Carlo: Recent Advances and Solids 

Foundational Interatomic Potentials with GRACE

Molecular Insights for Predicting Corrosion in Emerging  Energy‑Transition Pipelines

Kinetics and thermodynamics of Transformations Using Machine Learning

Multiscale Modeling: A Study of Zirconium Alloys in Nuclear Reactors 

Evaluation of Promising Solid Electrolyte and Cathode Materials for All-Solid-State-Lithium-Ion Batteries

High-Throughput Molecular Simulations for Gas Sorption in Polymers: Automated Workflows for Industrial Material Design

Generation and Applications of Machine-Learned Potentials in MedeA

Modeling Interfaces and Microstructures with MedeA