2023 Invited Talks of the
Theory Department
2025 | 2024 | 2023 | 2022
Talk (70)
2023
Talk
Bukas, Vanessa Jane: Questions of Selectivity in Electrocatalysis.
(EIRES Energizing Day 2023, Eindhoven University of Technology, Eindhoven, The Netherlands, Jun 2023).
Talk
Bukas, Vanessa Jane: Exploring Transport Effects on Electrocatalytic Selectivity.
(US-Germany Workshop Series on Artificial Photosynthesis, 2nd Season, 3rd Workshop on Artificial Photosynthesis: Multiscale Modeling to Connect the Nanoscale to the Macroscale, Online Event, Feb 2023).
Talk
Bukas, Vanessa Jane: First Step of the Oxygen Reduction Reaction on AU(111): A Computational Study of O2 Adsorption at the Electrified Metal/Water Interface.
(9th Summer School Solvation Science 2023, Bochum, Germany, Jun 2023).
Talk
Carbogno, Christian: Anharmonic Effects in Heat and Charge Transport: Fundamental Concepts, Novel Methods, and Relevant Applications.
(Seminar Physical and Theoretical Chemistry, Institute of Chemistry, University of Graz, Graz, Austria, Oct 2023).
Talk
Carbogno, Christian: Anharmonic Effects in Heat and Charge Transport: Fundamental Concepts, Novel Methods, And Relevant Applications.
(Seminar, Warwick Centre for Predictive Modelling, University of Warwick, Coventry, UK, Jun 2023).
Talk
Carbogno, Christian: Electronic Transport.
(FHI-aims Developers' and Users' Meeting 2023, Electronic Structure Theory with Numeric Atom-Centered Basis Functions, Hamburg, Germany, Aug 2023).
Talk
Carbogno, Christian: Lessons Learned in Heat and Charge Transport Over the Last Couple of Years.
(FHI-aims Developers' and Users' Meeting 2023, Hamburg, Germany, Aug 2023).
Talk
Carbogno, Christian: The Key Role of Lattice Anharmonicity for Heat and Charge Transport in Solids.
(Seminar Physical and Theoretical Chemistry, University of Graz, Graz, Austria, Oct 2023).
Talk
Filser, Jakob: Implicit Solvation in FHI-aims.
(Theory and Molecular Modelling group meeting, Cardiff University, Cardiff, UK, Jul 2023).
Talk
Filser, Jakob: Implicit Solvation in FHI-aims.
(FHI-aims Developers’ and Users’ Meeting 2023, Hamburg, Germany, Aug 2023).
Talk
Ghan, Simiam: Interpreting Ultrafast Electron Transfer on Surfaces With a Converged First- Principles Newns-Anderson Chemisorption Function.
(FHI-aims Developers’ and Users’ Meeting 2023, Hamburg, Germany, Aug 2023).
Talk
Hörmann, Nicolas: From Atomistic Interactions to Cyclic Voltammograms and Back Again.
(1st International Conference on Nanoscale Catalysis and Energy Conversion, OPERANDO SPM 2023, Berlin, Germany, Nov 2023).
Talk
Jung, Hyunwook: Machine-Learning Driven Exploration of Catalytic Reaction Networks.
(2023 AIChE Annual Meeting, Orlando, FL, USA, Nov 2023).
Talk
Keller, Elisabeth: Fast Geometry Optimization of Large-Scale Systems With Small Numerical Basis Sets.
(FHI-aims Developers' and Users' Meeting 2023, Hamburg, Germany, Aug 2023).
Talk
Lee, Yonghyuk: Application of Gaussian Approximation Potential on Energy Materials Research.
(Spring Semester Special Lecture, Integrated Science and Engineering Division, Underwood International College, Yonsei University, Incheon, Korea, Apr 2023).
Talk
Margraf, Johannes: Science-Driven Chemical Machine Learning.
(5th Materials Chain International Conference, Materials Science Meets Artificial Intelligence - Advancements in Research and Innovation, MCIC 2023, Bochum, Germany, Aug 2023).
Talk
Margraf, Johannes: Robust and Electrostatics-Aware Machine Learning Potentials.
(CECAM Psi-k Research Conference, Bridging Length Scales with Machine Learning, Berlin, Germany, Jun 2023).
Talk
Margraf, Johannes: Science-Driven Chemical Machine Learning.
(Colloquium for Theoretical Chemistry, Universität Marburg, Online Event, Apr 2023).
Talk
Margraf, Johannes: Integrating Machine Learning and Electronic Structure Theory.
(Seminar, Department of Chemistry, Humboldt-Universität zu Berlin, Berlin, Germany, Feb 2023).
Talk
Margraf, Johannes: Physical Description of Long-Range Interactions in Atomistic Machine Learning Models.
(Seminars on Machine Learning in Quantum Chemistry and Quantum Computing for Quantum Chemistry (SMLQC), Online Event, May 2023).
Talk
Margraf, Johannes: Science Driven Chemical Machine Learning.
(12th SolTech Conference 2023, Würzburg, Germany, Oct 2023).
Talk
Margraf, Johannes: A Personal Perspective on ML Interatomic Potentials.
(Crash TEsting machine learning force fields: Applicability, best practices, limitations (TEA 2023), Luxembourg, Luxembourg, Oct 2023).
Talk
Margraf, Johannes: Science Driven Chemical Machine Learning.
(Thomas Young Center-FHI Workshop, London, UK, Feb 2023).
Talk
Margraf, Johannes: Science Driven Chemical Machine Learning.
(Joint Seminar of Theory and Computational Chemistry, Erlangen, Germany, Nov 2023).
Talk
Margraf, Johannes: Discovering Molecules and Materials With Machine Learning.
(Seminar, Research Center for Modeling and Simulation, MODUS, Bayreuth, Germany, Dec 2023).
Talk
Matera, Sebastian: Beyond Rate-Determining Steps: Global Sensitivity Analysis for First Principles Kinetic Models.
(Workshop, KMC as a Tool for Understanding Catalytic Function, Berlin, Germany, May 2023).
Talk
Matera, Sebastian: Bridging Between Electronic Structure and Continuum Scales for Heterogenous Catalysis.
(COST Workshop on Continuum Modeling in Energy Applications, Eindhoven, The Netherlands, Jan 2023).
Talk
Panosetti, Chiara: Lithium Graphite Anodes From 0 to 100% State of Charge and Beyond.
(Project meeting, Forschungszentrum Jülich, Jülich, Germany, Jan 2023).
Talk
Poths, Patricia: Towards Understanding Surface Restructuring: Automatic Process Exploration and Local Environment Analysis.
(DPG Spring Meeting of the Condensed Matter Section (SKM), Gerhard Ertl Surface Science Young Investigator Award Session, Regensburg, Germany, Mar 2023).
Talk
Reuter, Karsten: Active and Generative Learning for Materials Modelling and Design.
(Electronic Materials and Applications, EMA 2023, Orlando, FL, USA, Jan 2023).
Talk
Reuter, Karsten: Implicit Solvation Methods for Catalysis at Electrified Interfaces.
(Electrochemical Online Colloquium, Online Event, Mar 2023).
Talk
Reuter, Karsten: Exploring Mesoscopic Mass Transport Effects in Electrocatalytic Selectivity.
(Germany-Korea On-Site Plenary Discussion on Computational Electrochemistry 2023, Department of Chemistry, Korea University, Seoul, South Korea, Apr 2023).
Talk
Reuter, Karsten: First-Principles based Modelling of Electrocatalysis beyond the Potential of Zero Charge.
(KPS Spring Meeting 2023, Daejeon, South Korea, Apr 2023).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Atomistic Modelling of Operando Energy Conversion Systems.
(Symposium on New Horizons for Holistic Electrochemistry, Institute of Energy and Climate Research (IEK-9), Jülich, Germany, Apr 2023).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Atomistic Modelling of Operando Energy Conversion Systems.
(4th IMPRS-RECHARGE Symposium, Advanced Catalysis and Materials for Energy Conversion, Mülheim, Germany, Apr 2023).
Talk
Reuter, Karsten: First-Principles Based Modelling of Electrocatalysis Beyond the Potential of Zero Charge.
(NAM 28, 2023 North American Catalysis Society Meeting, Providence, RI, USA, Jun 2023).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Atomistic Modelling of Operando Energy Conversion Systems.
(CECAM Psi-k Research Conference, Bridging Length Scales with Machine Learning, Berlin, Germany, Jun 2023).
Talk
Reuter, Karsten: First-Principles Based Modelling of Electrocatalysis Beyond the Potential of Zero Charge.
(Satellite Meeting, Intermolecular Interactions and Properties of Gases, Liquids and Solids, International Congress of Quantum Chemistry, ICQC 2023, Graz, Austria, Jul 2023).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Atomistic Modelling of Operando Energy Conversion System.
(Chemistry Colloquium, Institute of Chemistry, Universität Graz, Graz, Austria, Jul 2023).
Talk
Reuter, Karsten: Exploring Catalytic Reaction Networks with Machine Learning.
(Workshop, Computational Materials Science, Telluride Science Research Center, Telluride, CO, USA, Jul 2023).
Talk
Reuter, Karsten: Data-Enhanced Multiscale Modeling of Heterogeneous Catalysis.
(SUNCAT Summer Institute 2023, SUNCAT Center for Interface Science and Catalysis, Stanford, CA, USA, Aug 2023).
Talk
Reuter, Karsten: Exploring Catalytic Reaction Networks with Machine Learning.
(2023 ACS Fall National Meeting & Exposition, San Francisco, CA, USA, Aug 2023).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Atomistic Modelling of Operando Energy Conversion Systems.
(Workshop, New Horizons in Materials Design, Max-Planck-Institut für Eisenforschung, Düsseldorf, Germany, Aug 2023).
Talk
Reuter, Karsten: Multiscale Modelling of Operando Energy Conversion Systems.
(The Inaugural Lennard-Jones Centre Meeting: Theory and Molecular Simulation in the Physical Sciences, University of Cambridge, Cambridge, UK, Sep 2023).
Talk
Reuter, Karsten: Exploring Catalytic Reaction Network with Machine Learning.
(5th Conference of Theory and Applications of Computational Chemistry (TACC2023), Sapporo, Japan, Sep 2023).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Atomistic Modelling of Operando Energy Conversion System.
(ICAT-FHI Symposium: Approaching to the Catalysis Reality, Sapporo, Japan, Sep 2023).
Talk
Reuter, Karsten: Adaptive Design of Experiment.
(Catalysis Summit 2023, Filzmoos, Austria, Sep 2023).
Talk
Reuter, Karsten: Exploring Catalytic Reaction Networks with Machine Learning.
(Joint TACO-NanoCat Conference 2023, TAming COmplexity in Materials:
Synergies between Experiment and Modelling, Vienna, Austria, Sep 2023).
Talk
Reuter, Karsten: Multiscale Modelling of Operando Energy Conversion Systems.
(Inauguration of the Christian Doppler Laboratory, TU Wien, Vienna, Austria, Sep 2023).
Talk
Reuter, Karsten: Data-Enhanced Multiscale Theory of Operando Energy Conversion Systems.
(International Conference on Data-Integrated Simulation Science (SimTech2023), Stuttgart, Germany, Oct 2023).
Talk
Reuter, Karsten: Multiscale Modelling of Operando Energy Conversion Systems.
(EnergyDays, Energy Conversion and Storage, Eindhoven Institute for Renewable Energy Systems, EIRES, Eindhoven, Netherlands, Nov 2023).
Talk
Reuter, Karsten: Data-Enhanced Multiscale Theory of Operando Energy Conversion Systems.
(Colloquium, CRC 1114 Scaling Cascades in Complex Systems, Freie Universität, Berlin, Germany, Dec 2023).
Talk
Reuter, Karsten: Data-Enhanced Multiscale Modelling of Operando Energy Conversion Systems.
(HPC Workshop, AI and Data-Intensive Applications, Max Planck Computing and Data Facility, Kreuth, Germany, Dec 2023).
Talk
Reuter, Karsten: Exploring Catalytic Reaction Networks with Machine Learning.
(5th Conference of Theory and Applications of Computational Chemistry, TACC, Sapporo, Japan, Sep 2023).
Talk
Reuter, Karsten: Out of the Crystalline Comfort Zone: Atomistic Modelling of Operando Energy Conversion Systems.
(ICAT‐FHI Symposium, Approaching the Catalysis Reality, Sapporo, Japan, Sep 2023).
Talk
Reuter, Karsten: Machine Learning Accelerated.
(SUNCAT Summer Institute, Stanford University, Palo Alto, Aug 2023).
Talk
Scheurer, Christoph: Towards Predictive Atomistic Modelling of Functional and Degradation Processes at Solid/Solid Interfaces in Battery Materials.
(Workshop, Computational modelling of batteries, Günzburg, Germany, Nov 2023).
Talk
Scheurer, Christoph: Modelling Realistic Functional Interfaces in Energy Materials.
(Seminar, University of Potsdam, Potsdam, Germany, Jan 2023).
Talk
Scheurer, Christoph: Towards Predictive Atomistic Modelling of Functional and Degradation Processes at Solid/Solid Interfaces in Energy Materials.
(Workshop, Thomas Young Centre (TYC), London, UK, Feb 2023).
Talk
Scheurer, Christoph: Adaptive Design of Experiment: From Concepts & Algorithms to Applications.
(FHI-Workshop on Current Research Topics at the FHI, Potsdam, Germany, May 2023).
Talk
Scheurer, Christoph: Modelling Realistic Functional Interfaces in Energy Materials.
(PC/ThC Kolloquium, Ludwig-Maximilians-Universität München, Munich, Germany, Jun 2023).
Talk
Scheurer, Christoph: Towards Predictive Atomistic Modelling of Functional and Degradation Processes at Solid/Solid Interfaces in Energy Materials.
(GDCh Kolloquium, Paderborn University, Paderborn, Germany, Jan 2023).
Talk
Scheurer, Christoph: Modelling Realistic Functional Interfaces in Electrolysis.
(Siemens Energy, Erlangen, Germany, Jun 2023).
Talk
Scheurer, Christoph: Modelling Realistic Functional Interfaces in Energy Materials.
(4th ELECTRA Symposium, Jülich, Germany, Sep 2023).
Talk
Scheurer, Christoph: Adaptive Design of Experiment: From Concepts & Algorithms to Applications.
(Innovationsforum BASF, Ludwigshafen, Germany, Sep 2023).
Talk
Scheurer, Christoph: Modelling Realistic Functional Interfaces in Battery Materials.
(Energy Materials 2023, Wenzhou, China, Nov 2023).
Talk
Scheurer, Christoph: Atomistic Understanding of Transport Across Internal SSE Interfaces.
(German-Taiwanese Workshop, New Materials for Battery Systems, Taipeh, Taiwan, May 2023).
Talk
Scheurer, Christoph: Reduced Precision and Singular Value Decomposition With ELPA.
(CECAM Workshop, Lausanne, Switzerland, Nov 2023).
Talk
Scheurer, Christoph: A Computational Value Chain From ELPA to e-conversion.
(21. MPCDF Workshop on HPC, AI and Data-Intensive Applications, Kreuth, Germany, Dec 2023).
Talk
: Machine Learning Assisted Photoswitch Design: A Multi-Property Optimization Perspective.
(SIMPLAIX Workshop on Machine Learning for Multiscale Molecular Modeling, Heidelberg, Germany, May 2023).