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

Jun 16 – 20, 2025
Europe/Berlin timezone

Contribution List

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