Sessions

Introductory Remarks

Erich Wimmer

10/10/2023 9:00

Introductory Remarks

The Solid State Physics of Catalysis

Michele Parrinello

10/10/2023 9:05

The Solid State Physics of Catalysis

Molecular Simulation of Natural Gas Transport in the Nano-Organic Matter of Subsurface Reservoirs

Saad Fahaid Khalaf Al-Afnan

10/10/2023 9:50

Molecular Simulation of Natural Gas Transport in the Nano-Organic Matter of Subsurface Reservoirs

Machine learning and Beyond DFT methods: quantitative materials modeling at your fingertips

Georg Kresse

10/10/2023 11:00

Machine learning and Beyond DFT methods: quantitative materials modeling at your fingertips

Exploring minerals and energy storage with simulations

Phuti Ngoepe

10/10/2023 13:45

Exploring minerals and energy storage with simulations

From high-throughput density functional theory to the simulation of materials with the atomic cluster expansion

Ralf Drautz

10/10/2023 14:30

From high-throughput density functional theory to the simulation of materials with the atomic cluster expansion

Bridging Atoms and Microstructure

Anders Engström

10/10/2023 15:45

Bridging Atoms and Microstructure

Bridging the canyon between atomistic and continuum modeling for battery cells

Edwin Knobbe

10/10/2023 16:30

Bridging the canyon between atomistic and continuum modeling for battery cells

Computing catalytic reaction times and paths with machine learning and rare events sampling methods

Thomas Pigeon

10/11/2023 9:00

Computing catalytic reaction times and paths with machine learning and rare events sampling methods

Machine-learned potentials for eucryptite: A systematic comparison

Jörg-Rüdiger Hill

10/11/2023 9:45

Machine-learned potentials for eucryptite: A systematic comparison

Catalysis and the dynamics of nanoparticles

Marthe Bideault and Prof. Ryoji Asahi

10/11/2023 10:30

Catalysis and the dynamics of nanoparticles

Modeling and Understanding Solid Propellants

Garrett Tow

10/11/2023 11:00

Modeling and Understanding Solid Propellants

From the nanoscale to microstructures: a phase field approach

Leonid Kahle and Kyle Starkey

10/11/2023 11:30

From the nanoscale to microstructures: a phase field approach

The UGM Plenary sessions cover a broad range of research and modeling areas. This research fuels the development of Materials Design software, guides the user experience, and enriches its scientific foundation.