Name: Frontiers of Multi-scale Modeling in Materials, Energy & Catalysis XI
Start: 2025-06-16T12:00:00+02:00
End: 2025-06-20T14:00:00+02:00
Location: No location set

Frontiers of Multi-scale Modeling in Materials, Energy & Catalysis XI

from Monday, 16 June 2025 (12:00) to Friday, 20 June 2025 (14:00)

Monday, 16 June 2025
16:00 Theory of Heat and Charge Transport
Theory of Heat and Charge Transport
16:00 - 18:20
Contributions

16:00 Data-Driven Modelling of Biomolecular Self-Assembly Processes - Carlo Camilloni

16:40 Non-Parametric Solid-State Embedding for NMR Computations using All-Electron DFT - Federico Civaia

17:00 Crossing Boundaries? Probing Ion Conduction across Interfaces in Solid Electrolytes using Computational NMR Spectroscopy - Tabea Huss

17:20 Assessing Dataset Composition and Transferability in Machine Learning-Based NMR Predictions of Solid-State Electrolytes: A Case Study on LLZO and NPS - Javier Valenzuela Reina
Tuesday, 17 June 2025
09:00 Heterogenous and Electrocatalysis
Heterogenous and Electrocatalysis
09:00 - 10:20
Contributions

09:00 Multiscale Embedding Approaches for Catalytic Chemistry - Andrew Logsdail

09:40 Automatic Exploration of Catalytic Reaction Network - Hyunwook Jung

10:00 Revisiting Cu(111): Solving the Conundrum around the Early Surface Oxidation - Felix Riccius
10:20

10:20 - 10:40
10:40 Selectivity in Catalysis
Selectivity in Catalysis
10:40 - 12:20
Contributions

10:40 Advanced Modelling of Catalytic Reactions at the Electrochemical Interface - Katariina Honkala

11:20 Grand Canonical Energetics from Canonical Free Energy Sampling of Electrochemical Reactions - Elias Diesen

11:40 Diversity-Driven Active Learning of Interatomic Potentials Applied to Automatic Reaction Network Exploration - Francesco Cannizzaro

12:00 Some progress toward useful accelerated dynamics methods, but more challenges - Graeme Henkelman
12:20

12:20 - 14:20
16:00 Battery Materials and Technology
Battery Materials and Technology
16:00 - 16:40
Contributions

16:00 Born to Vibe: From Vibrational Modes to IR and Raman Intensities - Chritstoph Dähn

16:20 Permittivity Function from First Principles for Phonon Polariton Modelling - Elena Gelžinytė
16:40
16:40 - 18:00
Contributions

16:40 Towards Time-Dependent Electronic Structure Methods for Large Systems - Lydia Fichte

17:00 Superresolution for Real-Time TDDFT, Enabling Spectral Predictions of Large Molecules - Alexander Gorfer

17:20 Beyond Ion Dynamics: Efficient Charge Transport Simulations Including Polarons at the Battery Scale - Matteo Rinaldi

17:40 Predicting Binding Energies at the Electrified Metal-Water Interface - Ann-Kathrin Bergmann

17:40 SISSO-based Screening of Novel Binary Metal Alloys Catalysts for Ammonia Oxidation Reaction - Emanuel Colombi Manzi

17:40 Toward Novel 2D Materials Beyond Nature: Prediction of Phase Stability and Structural Properties - Tomoko Yokaichiya

17:40 Hopping Down the Rabbit Hole: Exploration of the RuO2 Surface Stability - Cedric Hannemann

17:40 From Efficiency to Accuracy: Benchmarking Optimizers on General Purpose Machine-Learned Potential Energy Surfaces - David Greten

17:40 How Prevalent is Disorder in Computationally Predicted Materials? - Konstantin Jakob

17:40 Investigating Photocharged States in Solar Battery Materials - Leon Müller

17:40 Accurate Yet Efficient Description of Small and Large Polarons - Daria Ustimchuk

17:40 Revisiting the Origins of Electrocatalytic Activity: the Enthalpy-Entropy Compensation in HER - Andrew Wong

17:40 Coupling Mass Transport to Surface Kinetics in Models of Electrocatalytic Selectivity - Hemanth Pillai

17:40 Towards The Study of Dissolution of IrO2 Surface During OER Employing MLIP - Jimiben Patel
18:00 Dinner
Dinner
18:00 - 20:00
Wednesday, 18 June 2025
09:00 Chemical Machine Learning
Chemical Machine Learning
09:00 - 10:40
Contributions

09:00 Finite Temperature Crystal Structure Predict - Matt Probert

09:20 Charting Catalysis: Unveiling Regime Boundaries in Kinetic Phase Diagrams Through Concentration Profiles - Maryke Kouyate

09:40 ddmo: A Data Driven Model Optimization for Python - Gianmarco Ducci

10:00 ESEM Automation - Dual Magnification & Advanced Automation - Maurits Vuijk

10:20 Innovating Catalytic Feature Engineering for Self-Driving Labs - Charles Percival Warren Pare
10:40

10:40 - 11:00
11:00 Chemical Machine Learning
Chemical Machine Learning
11:00 - 12:00
Contributions

11:00 Charge Equilibration in Machine Learning Potentials - Martin Vondrak

11:20 Bayesian Uncertainty Estimates for Spin-Component-Scaled Second-Order Møller-Plesset Perturbation Theory - Elisabeth Keller

11:40 Towards Theoretical UV/Vis Spectra with Experimental Accuracy. Benchmarks for Spiropyran Photoswitches - Robert Strothmann
12:00

12:00 - 13:00

13:00

13:00 - 18:00

18:30 Dinner
Dinner
18:30 - 20:05
Thursday, 19 June 2025
09:00 Chemical Machine Learning
Chemical Machine Learning
09:00 - 10:40
Contributions

09:00 Surface Nanoclustering of Cu(111) and Cu(100) During CO Electro-Oxidation in Alkaline Electrolytes - Andrea Auer

09:20 Splitting Water Without Falling Apart: Accelerating the Understanding of NiFeV LDH via Genetic Algorithms - Juan Manuel Lombardi

09:40 Graphene Flakes on Autopilot: Toward Autonomous Growth Control of 2‑D Materials with ViT‑Based World Models - Damián Baláž

10:00 From Electron Conductivity to Polaron Hopping in SOEC Interfaces - Using LSM Thin Films on YSZ as a Model System - Patricia König
10:40

10:40 - 11:00
11:00 Semi-empirical Methods
Semi-empirical Methods
11:00 - 12:00
Contributions

11:00 (Expert) Material Informatics @ Freudenberg - Christian Kunkel

11:20 Combining DFTB and Structure-Mapping for the Prediction of Transition Paths in Deactivation of ZnO@Cu Catalysts - Artem Samtsevych

11:40 Hard Carbon Done Right: Swarm Intelligence Ensemble Generation to Realise Full Atomic Decorrelation - Julian Holland
12:00

12:00 - 14:00
15:00 Electrochemical Modelling
Electrochemical Modelling
15:00 - 16:00
Contributions

15:00 Charge Transfer Rate Theories: Why? Which one? What for? - Harald Oberhofer

15:20 On RAZOR's Edge: Are Electrified Solid/Liquid Interfaces within the Reach of ML? - Nicolas Bergmann

15:40 Electron Spillover into Water Layers: A Quantum Leap in Understanding Capacitance Behavior - Lang Li
16:00
16:00 - 18:00
Contributions

16:00 Towards Extracting Reaction Mechanisms from Automatic Process Exploration - Aditya Kumar

16:20 Coupling kinetic Monte-Carlo and Continuum Models with Noise Aware Sparse Grids - Tobias Hülser

16:40 Towards Automated Reaction Control and Inverse Reactivity Reconstruction in Compact Profile Reactors - Jinyi Zhou

17:00 Modelling LLZO Grain Boundaries with Amorphous Domains by Adaptively Trained Machine-Learning Interatomic Potentials - Yuandong Wang

17:20 Deciphering Electrochemical Barriers: Hammond's Postulate in Electrochemistry - Julius Lonnes

17:40 On the Significance of the Interfacial Capacitance in the Description of Grand-Canonical Energetics - Hedda Oschinski

17:40 Revisiting the Origins of Electrocatalytic Activity: the Enthalpy-Entropy Compensation in HER - Barbara Sumic

17:40 A Solar Battolyzer Approach: On Demand Hydrogen Production and Energy Storage in 2D materials - Yu-Te Chan

17:40 Study of Metalloporphyrins Complex Single-Atom Electrocatalyst on Graphene - Zhe Yun

17:40 Navigating the Latent Space of Chemical Solid State Reactions in Hybrid Battery Interfaces - Sina Jennifer Ziegler

17:40 Designing Novel Intermediate Temperature Proton-conducting Electrolytes for Solid Oxide Fuel Cells - Yun An

17:40 Advanced Framework for State of Health Estimation Using Equivalent Circuit Models and Machine Learning - Limei Jin

17:40 GAP vs. MACE: Efficiency Evaluation in a Liquid Electrolyte System - Anton Beiesdorfer

17:40 Kinetic Monte Carlo Simulations of Interaction Dynamics: From Prey-Predator Models to Opinion Dynamics - Fatemeh 'Negin' Tavakkoli

17:40 A Framework for Sparse Kinetic Monte-Carlo Models - Bat-Amgalan Bat-Erdene

17:40 Predicting the Electronic Structure from Machine Learning - Maximilian Ach
18:00 Dinner
Dinner
18:00 - 20:00
Friday, 20 June 2025
09:40
09:40 - 11:00
Contributions

09:40 Electrochemical Interfaces: From Ion Solvation to Dielectric Profiles and Back Again - Katharina Doblhoff-Dier

10:20 Force Field Models for the Simulation of Phase Transformations of MOFs - Schmid Rochus
11:00

11:00 - 11:20
11:20 Catalysis and Multiscale Modelling
Catalysis and Multiscale Modelling
11:20 - 12:20
Contributions

11:20 Bayesian Inference for Chemical Kinetics Models via Normalizing Flows - Andreas Panagiotopoulos

11:40 Understanding Catalyst Restructuring with Automatic Process Exploration and Local Environment Analysis - Patricia Poths

12:00 Efficient Kinetic Monte Carlo Simulations of Ionic Transport with Long-Range Coulomb Interactions on Cubic Lattices - Roya Ebrahimi Viand
12:20

12:20 - 14:00