2024 Invited Talks of the
Theory Department
2025 | 2024 | 2023 | 2022
Talk (63)
2024
Talk
Bukas, Vanessa Jane: Questions of Selectivity in Electrocatalysis.
(International Workshop on Multiscale Computational Design for Heterogeneous Functional Materials 2024, Naples, Italy, Feb 2024).
Talk
Bukas, Vanessa Jane: Questions of Selectivity in Electrocatalysis.
(Seminar, Theoretical Chemistry (AG P. Saalfrank), University of Potsdam, Potsdam, Germany, Jan 2024).
Talk
Carbogno, Christian: Charge Transport in FHI-Aims: Opportunities and Challenges.
(FHI-aims UK Meeting 2024, University of Warwick, Warwick, UK, May 2024).
Talk
Carbogno, Christian: Efficient All-Electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms.
(CECAM Flagship Workshop, Perspectives and challenges of future HPC installations
for atomistic and molecular simulations, Berlin, Germany, Feb 2024).
Talk
Carbogno, Christian: Electronic Structure Theory: Basic Concepts & Relevant Applications.
(IMPRS Spring Block Course, Advanced Methods in Physical Chemistry, Berlin, Germany, Apr 2024).
Talk
Carbogno, Christian: Accelerating Transport Coefficient Predictions via Machine Learning.
(CECAM Flagship Workshop, Machine Learning of First Principles Observables, Berlin, Germany, Jul 2024).
Talk
Carbogno, Christian: Impurities, Vacancies, and Polarons in Energy Materials: A First-Principles Perspective.
(Seminar, Max-Planck-Institute for Solid State Research, Stuttgart, Germany, Sep 2024).
Talk
Carbogno, Christian: A Challenge Across Scales: Accurate Heat & Charge Transport From First Principles.
(MOANSI 2024 Annual Meeting, International Association of Applied Mathematics and Mechanics, Berlin, Germany, Nov 2024).
Talk
Carbogno, Christian: The Key Role of Lattice Anharmonicity for Heat and Charge Transport in Solids: Fundamental Concepts, Novel Methods, and Relevant Applications.
(FHI-aims Webinar Series, Online Event, Dec 2024).
Talk
Carbogno, Christian: A Challenge Across Scales: Accurate Heat & Charge Transport From First Principle.
(Annual Meeting of the GAMM, Activity Group MOANSI, Berlin, Germany, Nov 2024).
Talk
Diesen, Elias: Studying Electrocatalytic Selectivity of the Oxygen Reduction (ORR) Using Ab Initio Free Energy Sampling.
(Joint FHI-ICAT Symposium 2024, Berlin, Germany, Nov 2024).
Talk
Ducci, Gianmarco: Sparse Data-Driven Approach for Reaction Kinetics Discovery.
(Joint FHI - ICAT Symposium 2024, Berlin, Germany, Nov 2024).
Talk
Gelžinytė, Elena: Modelling Tensorial Properties for Predicting Permittivity and NMR Experiments.
(Workshop, GAP/(M)ACE Developers & Users Meeting 2024, Berlin, Germany, Sep 2024).
Talk
Gelžinytė, Elena: High-Throughput Phonon Polariton Materials Discovery From First Principles.
(AvH Network Meeting, Berlin, Germany, Nov 2024).
Talk
Harper, Angela F.: Tracking Li Atoms in Real-Time With Ultra-Fast NMR Simulations.
(Faraday Discussions, Birmingham, UK, Sep 2024).
Talk
Heenen, Hendrik: Understanding Graphene Growth at Liquid Metal Catalysts.
(STiBNite Symposium, Leiden, The Netherlands, Jul 2024).
Talk
Heenen, Hendrik: Understanding Catalytic Interface Dynamics: Advanced Sampling Techniques for Surface Evolution.
(Joint FHI-ICAT Symposium, Berlin, Germany, Nov 2024).
Talk
Hörmann, Nicolas: Divergent Paths, Convergent Insights: Constant Charge vs. Constant Potential Methods.
(Atomistic Modelling of Solid-Liquid Interfaces in Electrocatalysis, Leiden, The Netherlands, Jan 2024).
Talk
Hörmann, Nicolas: Same, Same but Different Methods to Study Electrified Metal-Water Interfaces.
(ACS Spring Meeting 2024, New Orleans, LA, USA, Mar 2024).
Talk
Hörmann, Nicolas: Interfacial Electrochemistry From an Ab-Initio Thermodynamics Perspective.
(USCT series on Fundamental Electrochemistry, Online Event, Apr 2024).
Talk
Hörmann, Nicolas: Rationalizing the Effects of an Applied Potential on Interfacial Energetics and Kinetics.
(USCT series on Fundamental Electrochemistry, Online Event, Apr 2024).
Talk
Hörmann, Nicolas: Ab-Initio Simulations of Cyclic Voltammograms in the Slow Scan Rate Limit.
(USCT series on Fundamental Electrochemistry, Online Event, Jun 2024).
Talk
Hörmann, Nicolas: Recent Insights From Simulations With Explicit Water.
(USCT series on Fundamental Electrochemistry, Online Event, Jun 2024).
Talk
Hörmann, Nicolas: The Self-Consistency Challenge in Electrochemical Energetics.
(ACS Fall Meeting 2024, Denver, CO, USA, Aug 2024).
Talk
Hörmann, Nicolas: Electrochemical Energetics and Kinetics From First-Principles Calculations.
(Symposium on Enhancing Electrochemistry with Quantum Simulation, SEEQ, Ulm, Germany, Oct 2024).
Talk
Jung, Hyunwook: Machine-Learning Driven Exploration of Catalytic Reaction Networks.
(Mini-Symposium, Machine Learning accelerated materials modeling, BASF, Online Event, Jun 2024).
Talk
Köcher, Simone S.: i2Batman - AI-Based Simulation of Battery System & Advanced Spectroscopy.
(Workshop, Helmholtz Incubator, Berlin, Germany, Nov 2024).
Talk
Lai, King Chun: Automated Process Exploration Driven by Diversity in Local Atomic Environments.
(Joint FHI - ICAT Symposium 2024, Berlin, Germany, Nov 2024).
Talk
Lombardi, Juan Manuel: From Molecular Simulations to Industry.
(Instituto de Física Rosario, IFIR, Rosario, Argentina, Dec 2024).
Talk
Margraf, Johannes: Science Driven Chemical Machine Learning.
(DPG Spring Meeting of the Condensed Matter Section (SKM), Berlin, Germany, Mar 2024).
Talk
Margraf, Johannes: Science Driven Chemical Machine Learning.
(CICECO Workshop, Artificial Intelligence for Materials Design, Aveiro, Portugal, May 2024).
Talk
Margraf, Johannes: Science Driven Chemical Machine Learning.
(2nd SIMPLAIX Workshop on Machine Learning for Multiscale Molecular Modeling, Online Event, May 2024).
Talk
Margraf, Johannes: Extrapolation With Chemical Machine Learning.
(Beilstein Bozen Symposium 2024, Rüdesheim, Germany, Jun 2024).
Talk
Margraf, Johannes: Machine Learning in Chemical Reaction Space.
(CECAM Flagship Workshop, Machine Learning of First Principles Observables, Berlin, Germany, Jul 2024).
Talk
Margraf, Johannes: Machine Learning in Electronic Structure Theory.
(Seminar, Molecular Modeling, University of Cambridge, Cambridge, UK, Jan 2024).
Talk
Margraf, Johannes: Extrapolation With Chemical Machine Learning?
(Seminar, RESOLV Cluster of Excellence, Bochum, Germany, Nov 2024).
Talk
Matera, Sebastian: Foundations of Kinetics and Sensitivity.
(CECAM Flagship School Long time multi-scale simulations of activated events: from theory to practice, Trieste, Italy, Jun 2024).
Talk
Panosetti, Chiara: Black Box vs Gray Box: Semiempirical Methods in the Era of Machine Learning.
(GAP/(M)ACE Developers & Users Meeting 2024, Berlin, Germany, Sep 2024).
Talk
Reuter, Karsten: Machine Learning for (Dynamic) Heterogeneous Catalysis.
(Graduate School, DFG Priority Program SPP2080 DynaKat, Berlin, Germany, Jan 2024).
Talk
Reuter, Karsten: Exploring Catalytic Reaction Networks With Machine Learning.
(Workshop, Carbon Management in Chemical Industry, Indo-German Science & Technology Centre, IGSTC, Mumbai, India, Feb 2024).
Talk
Reuter, Karsten: Exploring Catalytic Reaction Networks With Machine Learning.
(Workshop, Computational Materials Sciences for Efficient Water Splitting, COST18234, Vienna, Austria, Apr 2024).
Talk
Reuter, Karsten: Beyond Crystallinity and Throughput: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(DA&ML Community Seminar, BASF, Online Event, May 2024).
Talk
Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(Conference on Porous Materials in Energy Science, Herrsching, Germany, May 2024).
Talk
Reuter, Karsten: Beyond Crystallinity and Throughput: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(Armourers and Brasiers' Cambridge Forum, Department of Materials Science & Metallurgy, University of Cambridge, Cambridge, UK, Jun 2024).
Talk
Reuter, Karsten: Exploring Catalytic Reaction Networks With Machine Learning.
(Global Conference on Materials in an Explosively Growing Information World, CIMTEC 2024, Montecatini Terme, Italy, Jun 2024).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Tackling Working Interfaces With Machine Learning.
(11th Triennial Congress of the International Society for Theoretical Chemical Physics, Qingdao, China, Oct 2024).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Tackling Working Interfaces with Machine Learning.
(CECAM Flagship Workshop, Beyond ground state simulations: Navigating challenges in excited states of extended molecules and materials, Lausanne, Switzerland, Nov 2024).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Tackling Working Interfaces with Machine Learning.
(Mini-Symposium on Materials and Catalysis: Experiments and Modelling, Barcelona, Spain, Nov 2024).
Talk
Reuter, Karsten: Machine Learning for Heterogeneous Catalysis and Energy Conversion.
(AI & Research / MPG event, Berlin, Germany, Dec 2024).
Talk
Reuter, Karsten: Beyond Crystallinity and Throughput: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(Artificial Intelligence for Advanced Materials, AI4AM2024, Barcelona, Spain, Jul 2024).
Talk
Reuter, Karsten: Data-Enhanced Multiscale Theory of Operando Energy Conversion Systems.
(2024 ACS Fall National Meeting & Exposition, Denver, CO, USA, Aug 2024).
Talk
Reuter, Karsten: Computational Electrocatalyst Design Beyond Crystalline Active Sites.
(38th Topical Meeting of the International Society of Electrochemistry, Manchester, UK, Sep 2024).
Talk
Reuter, Karsten: Beyond Crystallinity and Throughput: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(7th Computational Molecular Science, CMS2024, Warwick, UK, Sep 2024).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Data-Enhanced Atomistic Modeling of Ionic and Polaronic Migration.
(TUM-IAS Workshop, Ion Migration in Materials for Energy Applications, Munich, Germany, Sep 2024).
Talk
Reuter, Karsten: Machine Learning Accelerated Materials Discovery for Energy Conversion and Storage.
(Group Retreat, TUM Chair for Solid-State Electrolyte Chemistry (Prof. Rupp), Starnberg, Germany, Jul 2024).
Talk
Scheurer, Christoph: Adaptive Planning, Featurization, and the Human in the Loop.
(FHI - ICAT Joint Symposium 2024, Berlin, Germany, Nov 2024).
Talk
Scheurer, Christoph: Complexions and Degradation During OER in SOEC.
(MacGyver Project kick-off meeting, Taipei, Taiwan, Nov 2024).
Talk
Scheurer, Christoph: Structural Evolution of a High-Temperature Oxygen Evolution Catalyst under Transient Working Conditions.
(SPP 2080 DynaKat Status Meeting, Berlin, Germany, Apr 2024).
Talk
Scheurer, Christoph: Predicting Structural Motifs for TEM Analysis by Generative Modelling.
(LiberTEM Meeting, Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons, Forschungszentrum Jülich, Jülich, Germany, Mar 2024).
Talk
Scheurer, Christoph: Explainable AI for SDLs.
(Seminar, Department of Mathematics and Computer Science (AG Vogelsang), University of Cologne, Cologne, Germany, Aug 2024).
Talk
Scheurer, Christoph: Assessing Long-Term Catalyst Stability by MLIP Based Ab-Initio Thermodynamics.
(AEM-Direkt Meeting, Lübeck, Germany, Nov 2024).
Talk
Scheurer, Christoph: Experiment, Data, And ... Then? Closing the Loop in Catalysis Research.
(NFDI4Cat Annual Meeting, Frankfurt, Germany, Nov 2024).
Talk
Türk, Hanna: Unlocking the Potential of Lithium Thiophosphate: Atomistic Insights on Its Surface Reactivity.
(Lennard-Jones Center Discussion Group, University of Cambridge, Online Event, Nov 2024).