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

Jun 16 – 20, 2025
Europe/Berlin timezone

Contribution List

66 / 66
1. Data-Driven Modelling of Biomolecular Self-Assembly Processes
Carlo Camilloni
6/16/25, 4:00 PM
2. Non-Parametric Solid-State Embedding for NMR Computations using All-Electron DFT
Federico Civaia
6/16/25, 4:40 PM
3. Crossing Boundaries? Probing Ion Conduction across Interfaces in Solid Electrolytes using Computational NMR Spectroscopy
Tabea Huss
6/16/25, 5:00 PM
4. 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
6/16/25, 5:20 PM
5. Multiscale Embedding Approaches for Catalytic Chemistry
Andrew Logsdail
6/17/25, 9:00 AM
7. Automatic Exploration of Catalytic Reaction Network
Hyunwook Jung
6/17/25, 9:40 AM
6. Revisiting Cu(111): Solving the Conundrum around the Early Surface Oxidation
Felix Riccius
6/17/25, 10:00 AM
8. Advanced Modelling of Catalytic Reactions at the Electrochemical Interface
Katariina Honkala
6/17/25, 10:40 AM
9. Grand Canonical Energetics from Canonical Free Energy Sampling of Electrochemical Reactions
Elias Diesen
6/17/25, 11:20 AM
10. Diversity-Driven Active Learning of Interatomic Potentials Applied to Automatic Reaction Network Exploration
Francesco Cannizzaro
6/17/25, 11:40 AM
11. Some progress toward useful accelerated dynamics methods, but more challenges
Graeme Henkelman
6/17/25, 12:00 PM
12. Born to Vibe: From Vibrational Modes to IR and Raman Intensities
Chritstoph Dähn
6/17/25, 4:00 PM
13. Permittivity Function from First Principles for Phonon Polariton Modelling
Elena Gelžinytė
6/17/25, 4:20 PM
38. Towards Time-Dependent Electronic Structure Methods for Large Systems
Lydia Fichte
6/17/25, 4:40 PM
39. Superresolution for Real-Time TDDFT, Enabling Spectral Predictions of Large Molecules
Alexander Gorfer
6/17/25, 5:00 PM
41. Beyond Ion Dynamics: Efficient Charge Transport Simulations Including Polarons at the Battery Scale
Matteo Rinaldi
6/17/25, 5:20 PM
40. Accurate Yet Efficient Description of Small and Large Polarons
Daria Ustimchuk
6/17/25, 5:40 PM
44. Coupling Mass Transport to Surface Kinetics in Models of Electrocatalytic Selectivity
Hemanth Pillai
6/17/25, 5:40 PM
49. From Efficiency to Accuracy: Benchmarking Optimizers on General Purpose Machine-Learned Potential Energy Surfaces
David Greten
6/17/25, 5:40 PM
48. Hopping Down the Rabbit Hole: Exploration of the RuO2 Surface Stability
Cedric Hannemann
6/17/25, 5:40 PM
50. How Prevalent is Disorder in Computationally Predicted Materials?
Konstantin Jakob
6/17/25, 5:40 PM
37. Investigating Photocharged States in Solar Battery Materials
Leon Müller
6/17/25, 5:40 PM
43. Predicting Binding Energies at the Electrified Metal-Water Interface
Ann-Kathrin Bergmann
6/17/25, 5:40 PM
42. Revisiting the Origins of Electrocatalytic Activity: the Enthalpy-Entropy Compensation in HER
Andrew Wong
6/17/25, 5:40 PM
45. SISSO-based Screening of Novel Binary Metal Alloys Catalysts for Ammonia Oxidation Reaction
Emanuel Colombi Manzi
6/17/25, 5:40 PM
46. Toward Novel 2D Materials Beyond Nature: Prediction of Phase Stability and Structural Properties
Tomoko Yokaichiya
6/17/25, 5:40 PM
47. Towards The Study of Dissolution of IrO2 Surface During OER Employing MLIP
Jimiben Patel
6/17/25, 5:40 PM
14. Finite Temperature Crystal Structure Predict
Matt Probert
6/18/25, 9:00 AM
15. Charting Catalysis: Unveiling Regime Boundaries in Kinetic Phase Diagrams Through Concentration Profiles
Maryke Kouyate
6/18/25, 9:20 AM
16. ddmo: A Data Driven Model Optimization for Python
Gianmarco Ducci
6/18/25, 9:40 AM
17. ESEM Automation - Dual Magnification & Advanced Automation
Maurits Vuijk
6/18/25, 10:00 AM
18. Innovating Catalytic Feature Engineering for Self-Driving Labs
Charles Percival Warren Pare
6/18/25, 10:20 AM
19. Charge Equilibration in Machine Learning Potentials
Martin Vondrak
6/18/25, 11:00 AM
20. Bayesian Uncertainty Estimates for Spin-Component-Scaled Second-Order Møller-Plesset Perturbation Theory
Elisabeth Keller
6/18/25, 11:20 AM
21. Towards Theoretical UV/Vis Spectra with Experimental Accuracy. Benchmarks for Spiropyran Photoswitches
Robert Strothmann
6/18/25, 11:40 AM
22. Surface Nanoclustering of Cu(111) and Cu(100) During CO Electro-Oxidation in Alkaline Electrolytes
Andrea Auer
6/19/25, 9:00 AM
23. Splitting Water Without Falling Apart: Accelerating the Understanding of NiFeV LDH via Genetic Algorithms
Juan Manuel Lombardi
6/19/25, 9:20 AM
24. Graphene Flakes on Autopilot: Toward Autonomous Growth Control of 2‑D Materials with ViT‑Based World Models
Damián Baláž
6/19/25, 9:40 AM
25. From Electron Conductivity to Polaron Hopping in SOEC Interfaces - Using LSM Thin Films on YSZ as a Model System
Patricia König
6/19/25, 10:00 AM
26. (Expert) Material Informatics @ Freudenberg
Christian Kunkel
6/19/25, 11:00 AM
27. Combining DFTB and Structure-Mapping for the Prediction of Transition Paths in Deactivation of ZnO@Cu Catalysts
Artem Samtsevych
6/19/25, 11:20 AM
28. Hard Carbon Done Right: Swarm Intelligence Ensemble Generation to Realise Full Atomic Decorrelation
Julian Holland
6/19/25, 11:40 AM
29. Charge Transfer Rate Theories: Why? Which one? What for?
Harald Oberhofer
6/19/25, 3:00 PM
30. On RAZOR's Edge: Are Electrified Solid/Liquid Interfaces within the Reach of ML?
Nicolas Bergmann
6/19/25, 3:20 PM
31. Electron Spillover into Water Layers: A Quantum Leap in Understanding Capacitance Behavior
Lang Li
6/19/25, 3:40 PM
65. Towards Extracting Reaction Mechanisms from Automatic Process Exploration
Aditya Kumar
6/19/25, 4:00 PM
63. Coupling kinetic Monte-Carlo and Continuum Models with Noise Aware Sparse Grids
Tobias Hülser
6/19/25, 4:20 PM
59. Towards Automated Reaction Control and Inverse Reactivity Reconstruction in Compact Profile Reactors
Jinyi Zhou
6/19/25, 4:40 PM
54. Modelling LLZO Grain Boundaries with Amorphous Domains by Adaptively Trained Machine-Learning Interatomic Potentials
Yuandong Wang
6/19/25, 5:00 PM
52. Deciphering Electrochemical Barriers: Hammond's Postulate in Electrochemistry
Julius Lonnes
6/19/25, 5:20 PM
64. A Framework for Sparse Kinetic Monte-Carlo Models
Bat-Amgalan Bat-Erdene
6/19/25, 5:40 PM
58. A Solar Battolyzer Approach: On Demand Hydrogen Production and Energy Storage in 2D materials
Yu-Te Chan
6/19/25, 5:40 PM
53. Advanced Framework for State of Health Estimation Using Equivalent Circuit Models and Machine Learning
Limei Jin
6/19/25, 5:40 PM
55. Designing Novel Intermediate Temperature Proton-conducting Electrolytes for Solid Oxide Fuel Cells
Yun An
6/19/25, 5:40 PM
51. GAP vs. MACE: Efficiency Evaluation in a Liquid Electrolyte System
Anton Beiesdorfer
6/19/25, 5:40 PM
66. Kinetic Monte Carlo Simulations of Interaction Dynamics: From Prey-Predator Models to Opinion Dynamics
Fatemeh 'Negin' Tavakkoli
6/19/25, 5:40 PM
56. Navigating the Latent Space of Chemical Solid State Reactions in Hybrid Battery Interfaces
Sina Jennifer Ziegler
6/19/25, 5:40 PM
61. On the Significance of the Interfacial Capacitance in the Description of Grand-Canonical Energetics
Hedda Oschinski
6/19/25, 5:40 PM
62. Predicting the Electronic Structure from Machine Learning
Maximilian Ach
6/19/25, 5:40 PM
60. Revisiting the Origins of Electrocatalytic Activity: the Enthalpy-Entropy Compensation in HER
Barbara Sumic
6/19/25, 5:40 PM
57. Study of Metalloporphyrins Complex Single-Atom Electrocatalyst on Graphene
Zhe Yun
6/19/25, 5:40 PM
33. Electrochemical Interfaces: From Ion Solvation to Dielectric Profiles and Back Again
Katharina Doblhoff-Dier
6/20/25, 9:40 AM
32. Force Field Models for the Simulation of Phase Transformations of MOFs
Schmid Rochus
6/20/25, 10:20 AM
35. Bayesian Inference for Chemical Kinetics Models via Normalizing Flows
Andreas Panagiotopoulos
6/20/25, 11:20 AM
34. Understanding Catalyst Restructuring with Automatic Process Exploration and Local Environment Analysis
Patricia Poths
6/20/25, 11:40 AM
36. Efficient Kinetic Monte Carlo Simulations of Ionic Transport with Long-Range Coulomb Interactions on Cubic Lattices
Roya Ebrahimi Viand
6/20/25, 12:00 PM
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