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

16–20 Jun 2025
Europe/Berlin timezone

Contribution List

66 / 66
1. Data-Driven Modelling of Biomolecular Self-Assembly Processes
Carlo Camilloni
16/06/2025, 16:00
2. Non-Parametric Solid-State Embedding for NMR Computations using All-Electron DFT
Federico Civaia
16/06/2025, 16:40
3. Crossing Boundaries? Probing Ion Conduction across Interfaces in Solid Electrolytes using Computational NMR Spectroscopy
Tabea Huss
16/06/2025, 17:00
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
16/06/2025, 17:20
5. Multiscale Embedding Approaches for Catalytic Chemistry
Andrew Logsdail
17/06/2025, 09:00
7. Automatic Exploration of Catalytic Reaction Network
Hyunwook Jung
17/06/2025, 09:40
6. Revisiting Cu(111): Solving the Conundrum around the Early Surface Oxidation
Felix Riccius
17/06/2025, 10:00
8. Advanced Modelling of Catalytic Reactions at the Electrochemical Interface
Katariina Honkala
17/06/2025, 10:40
9. Grand Canonical Energetics from Canonical Free Energy Sampling of Electrochemical Reactions
Elias Diesen
17/06/2025, 11:20
10. Diversity-Driven Active Learning of Interatomic Potentials Applied to Automatic Reaction Network Exploration
Francesco Cannizzaro
17/06/2025, 11:40
11. Some progress toward useful accelerated dynamics methods, but more challenges
Graeme Henkelman
17/06/2025, 12:00
12. Born to Vibe: From Vibrational Modes to IR and Raman Intensities
Chritstoph Dähn
17/06/2025, 16:00
13. Permittivity Function from First Principles for Phonon Polariton Modelling
Elena Gelžinytė
17/06/2025, 16:20
38. Towards Time-Dependent Electronic Structure Methods for Large Systems
Lydia Fichte
17/06/2025, 16:40
39. Superresolution for Real-Time TDDFT, Enabling Spectral Predictions of Large Molecules
Alexander Gorfer
17/06/2025, 17:00
41. Beyond Ion Dynamics: Efficient Charge Transport Simulations Including Polarons at the Battery Scale
Matteo Rinaldi
17/06/2025, 17:20
40. Accurate Yet Efficient Description of Small and Large Polarons
Daria Ustimchuk
17/06/2025, 17:40
44. Coupling Mass Transport to Surface Kinetics in Models of Electrocatalytic Selectivity
Hemanth Pillai
17/06/2025, 17:40
49. From Efficiency to Accuracy: Benchmarking Optimizers on General Purpose Machine-Learned Potential Energy Surfaces
David Greten
17/06/2025, 17:40
48. Hopping Down the Rabbit Hole: Exploration of the RuO2 Surface Stability
Cedric Hannemann
17/06/2025, 17:40
50. How Prevalent is Disorder in Computationally Predicted Materials?
Konstantin Jakob
17/06/2025, 17:40
37. Investigating Photocharged States in Solar Battery Materials
Leon Müller
17/06/2025, 17:40
43. Predicting Binding Energies at the Electrified Metal-Water Interface
Ann-Kathrin Bergmann
17/06/2025, 17:40
42. Revisiting the Origins of Electrocatalytic Activity: the Enthalpy-Entropy Compensation in HER
Andrew Wong
17/06/2025, 17:40
45. SISSO-based Screening of Novel Binary Metal Alloys Catalysts for Ammonia Oxidation Reaction
Emanuel Colombi Manzi
17/06/2025, 17:40
46. Toward Novel 2D Materials Beyond Nature: Prediction of Phase Stability and Structural Properties
Tomoko Yokaichiya
17/06/2025, 17:40
47. Towards The Study of Dissolution of IrO2 Surface During OER Employing MLIP
Jimiben Patel
17/06/2025, 17:40
14. Finite Temperature Crystal Structure Predict
Matt Probert
18/06/2025, 09:00
15. Charting Catalysis: Unveiling Regime Boundaries in Kinetic Phase Diagrams Through Concentration Profiles
Maryke Kouyate
18/06/2025, 09:20
16. ddmo: A Data Driven Model Optimization for Python
Gianmarco Ducci
18/06/2025, 09:40
17. ESEM Automation - Dual Magnification & Advanced Automation
Maurits Vuijk
18/06/2025, 10:00
18. Innovating Catalytic Feature Engineering for Self-Driving Labs
Charles Percival Warren Pare
18/06/2025, 10:20
19. Charge Equilibration in Machine Learning Potentials
Martin Vondrak
18/06/2025, 11:00
20. Bayesian Uncertainty Estimates for Spin-Component-Scaled Second-Order Møller-Plesset Perturbation Theory
Elisabeth Keller
18/06/2025, 11:20
21. Towards Theoretical UV/Vis Spectra with Experimental Accuracy. Benchmarks for Spiropyran Photoswitches
Robert Strothmann
18/06/2025, 11:40
22. Surface Nanoclustering of Cu(111) and Cu(100) During CO Electro-Oxidation in Alkaline Electrolytes
Andrea Auer
19/06/2025, 09:00
23. Splitting Water Without Falling Apart: Accelerating the Understanding of NiFeV LDH via Genetic Algorithms
Juan Manuel Lombardi
19/06/2025, 09:20
24. Graphene Flakes on Autopilot: Toward Autonomous Growth Control of 2‑D Materials with ViT‑Based World Models
Damián Baláž
19/06/2025, 09:40
25. From Electron Conductivity to Polaron Hopping in SOEC Interfaces - Using LSM Thin Films on YSZ as a Model System
Patricia König
19/06/2025, 10:00
26. (Expert) Material Informatics @ Freudenberg
Christian Kunkel
19/06/2025, 11:00
27. Combining DFTB and Structure-Mapping for the Prediction of Transition Paths in Deactivation of ZnO@Cu Catalysts
Artem Samtsevych
19/06/2025, 11:20
28. Hard Carbon Done Right: Swarm Intelligence Ensemble Generation to Realise Full Atomic Decorrelation
Julian Holland
19/06/2025, 11:40
29. Charge Transfer Rate Theories: Why? Which one? What for?
Harald Oberhofer
19/06/2025, 15:00
30. On RAZOR's Edge: Are Electrified Solid/Liquid Interfaces within the Reach of ML?
Nicolas Bergmann
19/06/2025, 15:20
31. Electron Spillover into Water Layers: A Quantum Leap in Understanding Capacitance Behavior
Lang Li
19/06/2025, 15:40
65. Towards Extracting Reaction Mechanisms from Automatic Process Exploration
Aditya Kumar
19/06/2025, 16:00
63. Coupling kinetic Monte-Carlo and Continuum Models with Noise Aware Sparse Grids
Tobias Hülser
19/06/2025, 16:20
59. Towards Automated Reaction Control and Inverse Reactivity Reconstruction in Compact Profile Reactors
Jinyi Zhou
19/06/2025, 16:40
54. Modelling LLZO Grain Boundaries with Amorphous Domains by Adaptively Trained Machine-Learning Interatomic Potentials
Yuandong Wang
19/06/2025, 17:00
52. Deciphering Electrochemical Barriers: Hammond's Postulate in Electrochemistry
Julius Lonnes
19/06/2025, 17:20
64. A Framework for Sparse Kinetic Monte-Carlo Models
Bat-Amgalan Bat-Erdene
19/06/2025, 17:40
58. A Solar Battolyzer Approach: On Demand Hydrogen Production and Energy Storage in 2D materials
Yu-Te Chan
19/06/2025, 17:40
53. Advanced Framework for State of Health Estimation Using Equivalent Circuit Models and Machine Learning
Limei Jin
19/06/2025, 17:40
55. Designing Novel Intermediate Temperature Proton-conducting Electrolytes for Solid Oxide Fuel Cells
Yun An
19/06/2025, 17:40
51. GAP vs. MACE: Efficiency Evaluation in a Liquid Electrolyte System
Anton Beiesdorfer
19/06/2025, 17:40
66. Kinetic Monte Carlo Simulations of Interaction Dynamics: From Prey-Predator Models to Opinion Dynamics
Fatemeh 'Negin' Tavakkoli
19/06/2025, 17:40
56. Navigating the Latent Space of Chemical Solid State Reactions in Hybrid Battery Interfaces
Sina Jennifer Ziegler
19/06/2025, 17:40
61. On the Significance of the Interfacial Capacitance in the Description of Grand-Canonical Energetics
Hedda Oschinski
19/06/2025, 17:40
62. Predicting the Electronic Structure from Machine Learning
Maximilian Ach
19/06/2025, 17:40
60. Revisiting the Origins of Electrocatalytic Activity: the Enthalpy-Entropy Compensation in HER
Barbara Sumic
19/06/2025, 17:40
57. Study of Metalloporphyrins Complex Single-Atom Electrocatalyst on Graphene
Zhe Yun
19/06/2025, 17:40
33. Electrochemical Interfaces: From Ion Solvation to Dielectric Profiles and Back Again
Katharina Doblhoff-Dier
20/06/2025, 09:40
32. Force Field Models for the Simulation of Phase Transformations of MOFs
Schmid Rochus
20/06/2025, 10:20
35. Bayesian Inference for Chemical Kinetics Models via Normalizing Flows
Andreas Panagiotopoulos
20/06/2025, 11:20
34. Understanding Catalyst Restructuring with Automatic Process Exploration and Local Environment Analysis
Patricia Poths
20/06/2025, 11:40
36. Efficient Kinetic Monte Carlo Simulations of Ionic Transport with Long-Range Coulomb Interactions on Cubic Lattices
Roya Ebrahimi Viand
20/06/2025, 12:00
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