Monday, 22 September 2025

11:00-12:30 - Registration
13:40-14:00 - Opening
14:00-14:40 - Lillian Chong (University of Pittsburgh): From Protein Structure to Function: Weighted Ensembles Beyond Machine Learning
14:40-15:00 - Johannes Dietschreit (University of Vienna): What the PMF Gets Wrong — and How to Fix It
15:00-15:20 - Federico Lazzari (Scuola Superiore Meridionale): Efficient Discovery and Refinement of Low-Energy Conformers: From Modular Ring Fragments to Accurate Structures
15:20-15:50 - Coffee Break
15:50-16:30 - Johannes Kästner (Universität Stuttgart): Transferable and Uniformly Accurate Interatomic Potentials
16:30-16:50 - Laura Grazioli (École nationale des ponts et chaussées; INRIA Paris): Excited States as Critical Points of the Potential Energy Surface
16:50-17:10 - Chanbum Park (Ruhr-Universität Bochum): Deciphering the Structural and Electronic Properties Across the Gold--Water Interface
17:10-17:30 - George Trenins (Max Planck Institute for the Structure and Dynamics of Matter): Memory Matters for Quantum Nuclear Motion on Metals 
17:30-18:00 - Break
18:00-22:00 - Poster session 1

Tuesday, 23 September 2025

9:00-9:40 - Annika Bande (Leibniz Hannover University, Helmholtz-Zentrum Berlin): 21st Century Electron Dynamics Simulations
9:40-10:00 - Olga S. Bokareva (Leibniz Institute for Catalysis; University of Rostock): Excited-State Dynamics of Cyclometalated Cobalt(III) Complexes
10:00-10:20 - Rhiannon A. Zarotiadis (Simons Center for Computational Physical Chemistry; New York University): Hybrid Light-Matter Landscapes - Lighting the Way to Photonic Qubits
10:20-10:40 - Werner Dobrautz (Helmholtz-Zentrum Dresden-Rossendorf; Center for Advanced Systems Understanding; Center for Scalable Data Analytics and Artificial Intelligence): Transcorrelated Quantum Simulation: Toward Realistic Energy Landscapes on Near-Term Quantum Hardware
10:40-11:10 - Break
11:10-11:50 - Jean C. Tremblay (Université de Lorraine): Matrix Isolation Spectroscopy of Polyfluoride Anions: The Effect of Confinement
11:50-12:10 - Loïse Attal (Universität Potsdam; Université Paris-Saclay, CNRS): A System-Bath Model to Investigate the Quantum Dynamics of Complex or Interacting Molecular Systems
12:10-12:30 - Jindra Dušek (ETH Zürich): Perturbatively Corrected Ring-Polymer Instanton Rate Theory Rigorously Captures Anharmonicity and Deep Tunnelling
12:30-14:00 - Lunch
14:00-15:00 - AGTC Meeting
15:00-15:50 - Coffee Break

Award Ceremony

15:50 - 16:35 - Hellmann Prize
16:35 - 17:00 - Juliane Heitkämper (Sigrid Peyerimhoff Prize): Computational Investigation of Catalytic Reaction Mechanisms
17:00 - 17:25 - Marco Bauer (Sigrid Peyerimhoff Prize): Development, Extension and Application of Electronic Structure Methods for Ground and Excited States
17:25-18:00 - Break

18:00-22:00 - Conference Dinner

Wednesday, 24 September 2025

9:00-9:40 - Thomas D. Kühne (Center for Advanced Systems Understanding (CASUS); Helmholtz-Zentrum Dresden-Rossendorf (HZDR); Technische Universität Dresden): Breaking the Exaflop Barrier with CP2K
9:40-10:00 - Clara Zens (Friedrich Schiller University Jena): Towards a Better Understanding of Charge Transfer Processes in Organic Radical Batteries – A Combined Molecular and Quantum Mechanical Approach 
10:00-10:40 - Maren Podewitz (TU Wien): Navigating Free Energy Landscapes from Static Mechanisms to Reaction Dynamics
10:40-11:10 - Coffee Break
11:10-11:50 - Jonny Proppe (Technische Universität Braunschweig): Benchmarking Explainability of Molecular Machine Learning with WISP
11:50-12:10 - Johannes Hoja (University of Graz): Kinetics of Molecular Crystals: From Polymorphic Interconversion to Solid-State Reactivity
12:10-12:30 - Sophia Wesely (Leipzig University): Exploring Excited-State Energy Landscapes with Machine Learning: The Example of Green Fluorescent Protein Chromophores
12:30-14:00 - Lunch
14:00-17:30 - Excursion
18:00-22:00 - Poster session 2

Thursday, 25 September 2025

9:00-9:40 - Karsten Reuter (Fritz-Haber-Institut der Max-Planck-Gesellschaft): Out of the Crystalline Comfort Zone: Tackling Working Interfaces with Machine Learning
9:40-10:00 - Rico Friedrich (Technische Universität Dresden): Accurate Thermochemistry of Ionic Materials from Coordination Corrected Enthalpies
10:00-10:20 - Lukas Hasecke (Georg-August-Universität Göttingen): Development and Application of Scalable Multicomponent Methods
10:20-10:40 - Maria Drosou (Technische Universität Darmstadt): Towards a Multireference-Multiscale Description of Photosynthetic Pigment-Protein Complexes
10:40-11:10 - Coffee Break
11:10-11:50 - Nicola Gaston (University of Auckland): Why is Gallium Liquid at Room Temperature?
11:50-12:10 - Frank Ortmann (Technical University of Munich): Insights from Quantum Dynamics Simulations: From Molecules to Organic-Material Interfaces
12:10-12:30 - Jan Hermann (Microsoft Research AI for Science): Skala: Accurate and Scalable Exchange-Correlation with Deep Learning
12:30-14:00 - Lunch
14:00-14:40 - Michael Römelt (Humboldt-Universität zu Berlin): Combining Heatbath-CI-SCF and N-electron Valence State Perturbation State Theory to Treat Molecules with Many Strongly Correlated Electrons 
14:40-15:00 - Stella Stopkowicz (Universität des Saarlandes): Prediction and Assignment of Strongly Magnetized White Dwarf Spectra
15:00-15:20 - Yannick Franzke (Karlsruher Institut für Technologie): General and Transferable Local Hybrid Functional for Electronic Structure Theory and Many-Fermion Approaches
15:20-15:50 - Coffee Break
15:50-16:30 - Shirin Faraji (Heinrich-Heine Universität Düsseldorf): Coupled Electron-Nuclear Dynamics in Complex Environments: An Efficient Simulation Strategy and Software Infrastructure
16:30-16:50 - Elke Fasshauer (University of Tübingen): Where do Fano Profiles Go?
16:50-17:30 - Markus Reiher (ETH Zürich): Automated Reaction Network Exploration
17:30-18:00 - Break
18:00-22:00 - Poster session 3

Friday, 26 September 2025 

From Lab Bench to Laptop: Using Computations to Teach Chemistry
Computational chemistry can transform the way we teach chemistry. This session explores best practices for using simulations and quantum-chemical calculations to visualize concepts, replace or complement traditional lab experiments, and deepen student understanding. Join us to see how virtual experiments can help students navigate challenging chemical concepts.

9:00-9:20 - Benjamin Pölloth (Freie Universität Berlin)
9:20-9:40 - Charlotte Müller (ETH Zürich)
9:40-10:00 - Jan Brossette (LMU München), Marina Peterknecht (LMU München)
10:00-10:40 - Committee of experts
10:40-11:10 - Coffee Break
11:10-12:10 - Parallel: Workshop and Hands-on
12:10-12:30 - Poster Prizes
12:30 - Closing