2025 Invited Talks of the
Theory Department
2025 | 2024 | 2023 | 2022
Talk (56)
2025
Talk
Carbogno, Christian: FHI-aims Project: All-Electron, Full-Potential Electronic-Structure Theory with Numeric Atomic Orbitals.
(8th African School on Electronic Structure Methods and Applications, ASESMA 2025, Accra, Ghana, Jun 2025).
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Carbogno, Christian: Lattice Dynamics: From Phonons to Thermodynamics.
(8th African School on Electronic Structure Methods and Applications, ASESMA 2025, Accra, Ghana, Jun 2025).
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Carbogno, Christian: Heat and Charge Transport in Real Materials: Breakdown of the Quasiparticle Picture.
(CNPEM/ILUM-Max Planck meeting on electronic Structure methods and materials informatics, Campinas, Brazil, Jul 2025).
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Carbogno, Christian: Next-Level Machine-Learning Interatomic Potentials: Molecular Dynamics With Local Electronic Degrees of Freedom.
(Lennard-Jones Centre-CECAM Meeting 2025: From electrons to atoms to molecules and materials, Cambridge, UK, Sep 2025).
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Carbogno, Christian: Modeling Electron, Polaron, and Ion Transport for the Design of Solar Batteries.
(International Workshop on First-principles and Artificial-Intelligence Methods for Materials, Juist, Germany, Sep 2025).
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Carbogno, Christian: Advanced Phonon Lecture & Hands-On: Anharmonicity, Phonon-Phonon, and Electron-Phonon Coupling (FHI-aims).
(8th African School on Electronic Structure Methods and Applications, ASESMA 2025, Accra, Ghana, Jun 2025).
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Dähn, Christoph: Advanced Phonon Lecture & Hands-On: Anharmonicity, Phonon-Phonon, and Electron-Phonon Coupling (FHI-aims).
(8th African School on Electronic Structure Methods and Applications, ASESMA 2025, Accra, Ghana, Jun 2025).
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Diesen, Elias: Computational Approaches to Selectivity in Electrocatalysis: The Oxygen Reduction Reaction (ORR).
(Joint FUNCAT Symposium 2025, Berlin, Germany, Feb 2025).
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Diesen, Elias: Studying Electrocatalytic Selectivity of the Oxygen Reduction Reaction (ORR) Using Ab Initio Free Energy Sampling.
(ACS Spring Meeting 2025, San Diego, CA, USA, Mar 2025).
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Ducci, Gianmarco: Sparse Data-Driven Approach for Reaction Kinetics Discovery.
(Joint FUNCAT Symposium 2025, Berlin, Germany, Feb 2025).
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Gelžinytė, Elena: The ´wfl` Python Toolkit for Creating Machine Learning Interatomic Potentials and Related Atomistic Simulation Workflows.
(CECAM Flagship Workshop, The atomic simulation environment ecosystem: Present and perspectives, Lausanne, Switzerland, Jun 2025).
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Heenen, Hendrik: Extensive Sampling of Catalytic Interfaces: Surface Evolution and Reaction Kinetics.
(Seminar Theoretical Chemistry (AG Saalfrank), University of Potsdam, Potsdam, Germany, Jan 2025).
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Heenen, Hendrik: Understanding 2D Material Growth at Liquid Metal Catalysts Using Atomistic Simulations.
(Workshop, Novel (2D) Materials and Their Applications, Aachen, Germany, Feb 2025).
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Heenen, Hendrik: Out of the Crystalline Comfort Zone: Exploring the Evolution of Catalyst Surfaces via Extensive Sampling.
(16th European Conference on Surface Crystallography and Dynamics, ECSCD-16, and the 14th International Conference on the Structure of Surfaces, ICSOS-14, Vienna, Austria, Jun 2025).
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Kick, Matthias: Super-Resolution Methods for Accelerating Large-Scale Electronic Structure Calculations.
(13th Triennial Congress of the World Association of Theoretical and Computational Chemists, WATOC 2025, Oslo, Norway, Jun 2025).
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Köcher, Simone S.: Computational Solid-State NMR - Solid Ion Conductors Under Scrutiny.
(Workshop, Machine Learning for NMR Crystallography, CCP-NC, Manchester, UK, May 2025).
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Köcher, Simone S.: Synergy of Theory and Experiment in Energy Materials Research.
(Colloquium, Department of Physics, Universität Münster, Münster, Germany, Jul 2025).
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Köcher, Simone S.: Symmetry Matters: Machine Learning EFG Tensors for in Silico NMR Spectroscopy.
(Psi-k 2025 Conference, Lausanne, Switzerland, Aug 2025).
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Li, Lang: Deciphering the Capacitance of the Pt (111)/Water Interface: A Micro-to Mesoscopic Investigation by AIMD and Implicit Solvation.
(Gordon Research Conference, GRC, Chemical Reactions at Surfaces, Ventura, CA, USA, Feb 2025).
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Margraf, Johannes: Materials Discovery With Foundation Models.
(Machine Learning in Chemical and Material Sciences, MLCM-25, Online Event, May 2025).
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Margraf, Johannes: ML-Driven Reaction Network Exploration: Are We There Yet?
(Telluride Workshop on Computational Materials Chemistry, Telluride, CO, USA, Jul 2025).
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Margraf, Johannes: From Physical Chemistry to Machine Learning and Back.
(Physical Chemistry Seminar, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany, Jul 2025).
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Panosetti, Chiara: Black Box vs Gray Box: Semiempirical Methods in the Era of Machine Learning.
(ACS Spring Meeting 2025, San Diego, CA, USA, Mar 2025).
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Pillai, Hemanth S.: Rough Choice: Comparing 1- and 2D Representations of Electrocatalyst Morphology in Multiscale Models.
(Gordon Research Conference, GRC, Chemical Reactions at Surfaces, Ventura, CA, USA, Feb 2025).
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Poths, Patricia: ML-Accelerated Automatic Process Exploration Reveals Facile Catalyst Restructuring Under Operando Conditions.
(Gordon Research Conference, GRC, Chemical Reactions at Surfaces, Ventura, CA, USA, Feb 2025).
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Poths, Patricia: Relevance of Catalyst Restructuring Under Reaction Conditions: An Automated Process Explorer Approach.
(Lennard-Jones Centre-CECAM Meeting 2025: From electrons to atoms to molecules and materials, Cambridge, UK, Sep 2025).
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Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(4th Annual Ph.D. Workshop, TAming COmplexity in Materials Modeling, TACO, Schladming, Austria, Feb 2025).
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Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(Computation for Applied Catalysis Workshop 2025, Leeds, UK, Mar 2025).
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Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(58. Jahrestreffen Deutscher Katalytiker, Weimar, Germany, Mar 2025).
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Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(ACS Spring Meeting 2025, San Diego, CA, USA, Mar 2025).
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Reuter, Karsten: Out of the Crystalline Comfort Zone: Tackling Working Interfaces with Machine Learning.
(Lennard-Jones Center Discussion Group, Cambridge, UK, Jun 2025).
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Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(COST18234 Workshop, ML with Computational Materials Science Data, Freiburg, Germany, Feb 2025).
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Reuter, Karsten: Computational Electrocatalyst Design Beyond Crystalline Active Sites.
(Bard CEC Workshop on Electrochemistry 2025, Austin, TX, USA, Apr 2025).
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Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(CECAM Flagship Workshop, Machine Learning for Materials Discovery, ML4MD, Aalto, Finland, May 2025).
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Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(Dunia Ignite Workshop, Berlin, Germany, May 2025).
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Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(CECAM Flagship Workshop, Virtual Materials Design: AI, Simulation, and Workflows, Karlsruhe, Germany, Jun 2025).
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Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(17th International Conference on Materials Chemistry, MC 17, Edinburgh, UK, Jul 2025).
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Reuter, Karsten: Automatic Process Exploration through Machine-Learning Assisted Transition State Searches.
(Telluride Workshop on Computational Materials Chemistry, Telluride, CO, USA, Jul 2025).
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Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(38th European Conference on Surface Science, ECOSS, Braga, Portugal, Aug 2025).
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Reuter, Karsten: Out of the Crystalline Comfort Zone: Tackling Working Interfaces With Machine Learning.
(61st Symposium on Theoretical Chemistry, Berlin, Germany, Sep 2025).
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Reuter, Karsten: Out of the Crystalline Comfort Zone: Tackling Working Interfaces With Machine Learning.
(26th Asian Workshop on First-Principles Electronic Structure Calculations, ASIAN-26, Tsukuba, Japan, Oct 2025).
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Reuter, Karsten: Exploring Discrete and Continuous Landscapes.
(Workshop, Bridging Scales from Atomistic to Continuum in Electrochemical Systems, Institute for Pure and Applied Mathematics, IPAM, University of California, Los Angeles, CA, USA, Jun 2025).
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Reuter, Karsten: Tackling Working Interfaces With Machine Learning.
(Photon Science Seminar, Stanford University, Palo Alto, CA, USA, Oct 2025).
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Scheurer, Christoph: Exploring Catalytic Reaction Networks with Machine Learning.
(GIC-EFCATS PhD Winter School, L’Aquila, Italy, Jan 2025).
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Scheurer, Christoph: Applications for Dense Linear Algebra Solvers on Exascale Systems.
(Seminar, Jülich Supercomputing Centre, Forschungszentrum Jülich, Jülich, Germany, Feb 2025).
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Scheurer, Christoph: Measure, Data, And ... Then? Closing the Loop in Digital Catalysis.
(Science Seminar, BESSY, Berlin, Germany, Feb 2025).
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Scheurer, Christoph: Modelling Realistic Functional Interfaces in Energy Materials.
(Workshop, Electron Transfer and Dynamics at Interfaces, Kreuth, Germany, Mar 2025).
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Scheurer, Christoph: Tool Demos: Closing the Loop in Catalysis Research.
(Third NFDI Berlin-Brandenburg network meeting: AI as an enabler or science, Berlin, Germany, May 2025).
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Scheurer, Christoph: Modelling Interface Dynamics and NMR Observables in Hybrid Solid-State-Electrolytes.
(German-Taiwanese AdamBatt Workshop, Yuchi Township, Taiwan, May 2025).
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Scheurer, Christoph: Atomistic Modelling: APE and DFTB Thermopotentiostat.
(Workshop, Mastering Materials Durability for Next-Generation Energy Technologies, Multiscale Modelling for Materials and Systems Durability, SLAC National Accelerator Laboratory, Menlo Park, CA, USA, Jun 2025).
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Scheurer, Christoph: Modelling Realistic Interfaces in Energy Conversion Materials.
(Telluride Workshop on Computational Materials Chemistry, Telluride, CO, USA, Jul 2025).
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Scheurer, Christoph: Self-Driving Workflows in Catalysis Research.
(NFDI4Cat Summit 2025, Berlin, Germany, Oct 2025).
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Scheurer, Christoph: Closing the Loop in Catalysis Research.
(e-conversion Conference 2025, Tutzing, Germany, Sep 2025).
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Türk, Hanna: Generative Models on the Rise - Which One Shall I Pick for My Inverse Design Problem?
(DPG Spring Meeting of the Condensed Matter Section (SKM), Regensburg, Germany, Mar 2025).
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Türk, Hanna: Atomistic Insights on Its Surface Reactivity.
(SPP2080 Final Status Meeting, KIT, Karlsruhe, Germany, Mar 2025).
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: Engineering at the Thinnest Scale: Modeling 2D-Material Growth at Liquid Metal Catalysts.
(2D Materials and Interfaces of Tomorrow: Synthesis and Characterization, 2DMIT25, Grenoble, France, Dec 2025).