Latest Info

Luigi Bonati: Machine learning and enhanced sampling for atomistic simulations Luigi Bonati is a researcher in the Atomistic Simulations group at the Italian Institute of Technology (IIT) in Genova, Italy. His work focuses on combining machine learning with enhanced sampling techniques to… [read more]

The 2nd AMC Annual Retreat will be held at TUM’s Science & Study Center in Raitenhaslach on July 21st and 22nd, 2026. [read more]

The next speaker in the Atomistic Modeling Seminar series, Dr. Giacomo Melani will present his talk “Taking Care of Complexity: A Pragmatic View on Computational Modeling in Catalysis and Materials Science”, discussing computational modeling strategies for realistic catalytic materials. [read more]

The next speaker in the Atomistic Modeling Seminar series, Dr. Alessandro Mattoni (University of Cagliari), will present his talk “Classical Molecular Dynamics of Hybrid Perovskites: The Role of Physics-Based Models in the Era of Machine Learning”, focusing on the role of large-scale molecular… [read more]

The next speaker in the Atomistic Modeling Seminar series, Dr. Thomas Froitzheim, will present his talk “Efficient Quantum Chemistry for Large Systems: From g-xTB to DFT-D5”, focusing on recent advances in efficient electronic-structure methods for large and complex systems. [read more]

The next speaker in the Atomistic Modeling Seminar series, Prof. Marina Rucsandra Filip, will present her talk “Exciton Dissociation and (De)Localization in Heterogeneous Semiconductors from First Principles Computational Modeling”, discussing recent developments in computational approaches to… [read more]

At the upcoming Atomistic Modeling Seminar, Prof. Georg Madsen (TU Wien) will present his talk “Active Learning of MLIPs for Metal-Liquid Interfaces – Rough Surfaces and Reactions”, highlighting recent advances in machine-learning-driven molecular dynamics simulations of metal–liquid interfaces. [read more]

The next speaker in the Atomistic Modeling Seminar series, Prof. Benjamin Fingerhut, will present his talk “Dynamics of Excess Electron Polaron Formation in Water and Potassium Poly-Heptazine Imide (KPHI)”, focusing on electron localization dynamics in liquid water and KPHI systems. [read more]

The next speaker in the Atomistic Modeling Seminar series, Prof. Simon Olsson (Chalmers University of Technology), will present his talk “Generative Molecular Dynamics”, focusing on the efficient generation of independent statistics through generative machine learning models. [read more]

In the upcoming Atomistic Modeling Seminar, Prof. Sibylle Gemming (Technische Universität Chemnitz) will discuss transport processes in single molecules and molecular layers, focusing on modeling approaches based on DFT calculations, non-equilibrium Green’s functions, and molecular junction… [read more]