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

Apr 22 – 26, 2024
Europe/Berlin timezone

Contribution List

66 out of 66 displayed
  1. 2. High-Throughput Computational Thermodynamics: What Can We Learn About an Interatomic Potential?
    Dr Livia Bartók-Pártay (The Department of Chemistry University of Warwick Coventry CV4 7AL United Kingdom)
    4/22/24, 3:00 PM
  2. 3. Oxygen Adsorption at the Electrochemical Metal/Water Interface: Au(111) vs. Pt(111)
    Ms Alexandra Dudzinski (Fritz-Haber-Institut der MPG)
    4/22/24, 3:40 PM
  3. 4. Free Energy Sampling of Elementary Reaction Barriers for the Oxygen Reduction Reaction
    Dr Elias Diesen (Fritz-Haber-Institut der MPG)
    4/22/24, 4:00 PM
  4. 5. Exploring Pd Subsurface Chemistry During Acetylene Semi-hydrogenation with Adaptive Kinetic Monte Carlo
    Dr Francesco Cannizzaro (Fritz-Haber-Institut der MPG)
    4/22/24, 4:40 PM
  5. 6. Exploring the Relation Between Electrocatalyst Morphology and Product Selectivity from Multiscale Reaction Models
    Dr Hemanth S. Pillai (Fritz-Haber-Institut der MPG)
    4/22/24, 5:00 PM
  6. 7. Plane-wave DFT Simulations of Quadrupolar Nuclei NMR
    Mr Javier Valenzuela Reina (Fritz-Haber-Institut der MPG)
    4/22/24, 5:20 PM
  7. 8. Peeling Back the Layers of M LDH
    Dr Juan Manuel Lombardi (Fritz-Haber-Institut der MPG)
    4/22/24, 5:40 PM
  8. 59. A Fundamentals Study of the Slater-Koster Tables in NiOx Systems
    Mr Yihua Song (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  9. 64. A General-Purpose Framework for Kinetic Monte-Carlo Simulations
    Dr Roya Ebrahimi Viand (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  10. 53. Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Perovskites
    Mr Yuxuan Yao (TU München)
    4/22/24, 8:00 PM
  11. 58. Adaptive Quasi Monte Carlo Quadrature With Possible Application in Bayesian Inference of Chemical Kinetic Models
    Jinyi Zhou
    4/22/24, 8:00 PM
  12. 46. Bridging the Gap: From EIS to Real-World Battery Performance with Stochastic Pulse Design
    Ms Limei Jin (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  13. 63. Charge Mobility Estimation in Amorphous Organic Semiconductors via Machine Learning
    Dr Ke Chen (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  14. 62. Classical Force Field Simulations of Electrolytes at Charged Water Surfaces
    Dr Jakob Filser (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  15. 56. Combining DFTB and Structure Mapping for the Prediction of Transition Paths in the Deactivation of ZnO@Cu Catalysts
    Dr Artem Samtsevych (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  16. 67. Considerations of Mean Field Microkinetic Modeling: Selective Hydrogenation of C2H2
    Dr Olga Vinogradova (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  17. 52. Excitation Trapping and Polaron Formation in Solar Battery Materials
    Ms Nóra Kovács (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  18. 65. Exploration of Cathode-Stable Hybrid Solid-State Electrolytes
    Ms Sina Jennifer Ziegler (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  19. 49. Exploring Dynamic Solvation Effects at the Electrochemical IrO2/Water Interface
    Mr Nikhil Bapat (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  20. 61. Exploring Enhanced Sampling Concepts Using Boltzmann Generators
    Mr David Greten (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  21. 50. How the Metal Substrate Affects Oxide Cluster Shapes in Inverse Catalysts
    Mr Luuk Kempen (Department of Physics and Astronomy,Aarhus University, Denmark)
    4/22/24, 8:00 PM
  22. 55. Incorporation of Preparation Variability Into Reactor Models of Heterogeneous Catalysts
    Mr Muhammad Zeeshan Ashraf (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  23. 66. Li-Ion-Mediated Polaron Formation and UV Energy Storage in NbWO6 Photo-Batteries: An Integrated Experimental and Computational Approach
    Dr Yu-Te Chan (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  24. 48. Machine Learning Assisted Realistic Description of Catalytic Centers on M1 Catalyst Surfaces
    Mr Kyeonghyeon Nam (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  25. 60. Machine Learning Enhanced Bayesian Inference on Multiscale Kinetic Models
    Mr Andreas Panagiotopoulos (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  26. 54. Modelling LLZO Grain Boundaries with Amorphous Domains by Adaptively Trained Machine-Learning Interatomic Potentials
    Ms Yuandong Wang (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  27. 45. On the pH-Dependent Shift of the „Hupd Peak“ on Polycrystaline Pt-Group Surfaces
    Ms Hedda Oschinski (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  28. 51. Predicting Atomic Charges in MOFs by Topological Charge Equilibration
    Mr Babak Farhadi J ahromi (Ruhr-Universität Bochum)
    4/22/24, 8:00 PM
  29. 57. Realistic Representations of IrO2 Catalyst Surfaces through Extensive Sampling
    Dr Hao Wan (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  30. 47. With Markov Jumps Toward Sustainability – Computational Modeling of Catalytic Reactions
    Dr Martin Deimel (Fritz-Haber-Institut der MPG)
    4/22/24, 8:00 PM
  31. 9. Predicting the Periodic Hamiltonian and Surface Reactivity of LPS
    Hanna Türk (Fritz-Haber-Institut der MPG)
    4/23/24, 9:00 AM
  32. 10. Simulating NMR Observables with Machine Learning
    Dr Angela Harper (Fritz-Haber-Institut der MPG)
    4/23/24, 9:40 AM
  33. 11. “Watt’s Up” With 7Li: Computing NMR Parameters in Battery Materials Using an All-Electron DFT QM/MM Approach
    Mr Federico Civaia (Fritz-Haber-Institut der MPG)
    4/23/24, 10:00 AM
  34. 12. Spin to Win: Rotational Dynamics in Lithium Thiophosphate Solid Electrolytes
    Ms Tabea Huss (Fritz-Haber-Institut der MPG)
    4/23/24, 10:20 AM
  35. 13. GAN-nabis: The Highs and Lows of Structure Generation
    Ms Patricia König (Fritz-Haber-Institut der MPG)
    4/23/24, 11:00 AM
  36. 14. Computer Vision in Electron Microscopy: Segmentation & Towards Automation
    Mr Maurits Willem Vuijk (Fritz-Haber-Institut der MPG)
    4/23/24, 11:20 AM
  37. 15. Data-Driven Approach for Networks Reconstruction and Generation
    Dr Gianmarco Ducci (Fritz-Haber-Institut der MPG)
    4/23/24, 11:40 AM
  38. 16. Charting Catalysis: Unveiling Regime Boundaries in Phase Diagrams through Concentration Profiles
    Ms Maryke Kouyate (Fritz-Haber-Institut der MPG)
    4/23/24, 3:00 PM
  39. 17. How to Optimally Design Experiments Under the Curse of Dimensionality
    Mr Charles Warren Percival Pare (Fritz-Haber-Institut der MPG)
    4/23/24, 3:20 PM
  40. 18. Materials Search using the Convex Hull Genetic Algorithm and ML
    Prof. Matthew Probert (School of Physics, Engineering and Technology University of York)
    4/24/24, 9:00 AM
  41. 19. Exploring Alternative Dispersion Corrections for the BEEF-vdW Functional
    Ms Elisabeth Keller (Fritz-Haber-Institut der MPG)
    4/24/24, 9:30 AM
  42. 20. Machine-Learning Driven Exploration of Catalytic Reaction Network
    Dr Hyunwook Jung (Fritz-Haber-Institut der MPG)
    4/24/24, 9:50 AM
  43. 21. Charge Equilibration in Machine Learning Potentials
    Dr Martin Vondrak (Fritz-Haber-Institut der MPG)
    4/24/24, 10:10 AM
  44. 22. Towards Multi-Fidelity Machine Learning Using Robust Density Functional Tight Binding Models
    Mr Mengnan Cui (Fritz-Haber-Institut der MPG)
    4/24/24, 10:50 AM
  45. 23. Improving the Diversity of Transition State Searches With On-The-Fly Learned Biasing Potentials
    Mr Nils Gönnheimer (Fritz-Haber-Institut der MPG)
    4/24/24, 11:10 AM
  46. 24. Learning to Spell Materials - Coordinate-free Discovery with Natural Language Processing
    Mr Konstantin Jakob (Fritz-Haber-Institut der MPG)
    4/24/24, 11:30 AM
  47. 25. AI-Empowered Universal Workflow for Molecular Design of Performant Photoswitches
    Mr Robert Strothmann (Fritz-Haber-Institut der MPG)
    4/24/24, 11:50 AM
  48. 26. Microkinetic Modelling of CO2 Hydrogenation to Methanol on Doped ZrO2(101)
    Dr Mie Andersen (Aarhus Institute of Advanced Studies, Denmark)
    4/25/24, 9:00 AM
  49. 27. Microkinetic Modeling of Catalytic Reactions With (Fine-Tuned) Machine-Learning Interatomic Potentials
    Dr Raffaele Cheula (Department of Physics and Astronomy,Aarhus University, Denmark)
    4/25/24, 9:20 AM
  50. 28. Automatic Process Explorer (APE): Potentials and Pitfalls
    Dr King Chun Lai (Fritz-Haber-Institut der MPG)
    4/25/24, 9:40 AM
  51. 29. Coupling Continuum and Microkinetic Models With Multilevel On-The-Fly Sparse Grids
    Mr Tobias Hülser (Fritz-Haber-Institut der MPG)
    4/25/24, 10:00 AM
  52. 30. Broad Yet Narrow: Super-resolution Techniques to Simulate Electronic Spectra of Large Molecular Systems
    Dr Matthias Kick (Fritz-Haber-Institut der MPG)
    4/25/24, 10:40 AM
  53. 31. Exploring O-Dependent Step-Edge Restructuring of Pd with GAP-AKMC
    Dr Patricia Poths (Fritz-Haber-Institut der MPG)
    4/25/24, 11:10 AM
  54. 32. General Purpose Kinetic Monte Carlo Algorithm with Sparse Updating
    Mr Bat-Amgalan Bat-Erdene (Fritz-Haber-Institut der MPG)
    4/25/24, 11:30 AM
  55. 33. Exploring the Black Box: Using Explainable ML to Elucidate Elastic Properties of 2D Hybrid Perovskites
    Prof. Harald Oberhofer (Universität Bayreuth, Theoreritsche Physik VII)
    4/25/24, 3:00 PM
  56. 34. AI-Driven C2 Catalysis
    Dr Haobo Li (University of Adelaide, Faculty of Sciences, Engineering and Technology)
    4/25/24, 3:30 PM
  57. 35. Methane Activation on the Liquid Copper Catalyst
    Dr Hao Gao (Fritz-Haber-Institut der MPG)
    4/25/24, 4:00 PM
  58. 36. Modeling Cu Surface Oxidation: From UHV to Electrochemistry
    Mr Felix Riccius (Fritz-Haber-Institut der MPG)
    4/25/24, 4:40 PM
  59. 37. Deciphering Electrochemical AFM Images: Insights from Molecular Dynamics at Electrified Interfaces
    Dr Thorben Eggert (Fritz-Haber-Institut der MPG)
    4/25/24, 5:00 PM
  60. 38. The Response of Interfacial Water at an Electrified Pt(111) Surface
    Ms Lang Li (Fritz-Haber-Institut der MPG)
    4/25/24, 5:20 PM
  61. 39. The Butterfly Effect: Decoding Metal Surfaces with Cyclic Voltammetry
    Mr Nicolas Bergmann (Fritz-Haber-Institut der MPG)
    4/25/24, 5:40 PM
  62. 40. A Perspective on Classical Force-Fields in the (Hype-)Times of Machine Learned Potentials
    Prof. Rochus Schmid (Ruhr-Universität Bochum)
    4/26/24, 9:40 AM
  63. 41. Introduction to Phonon Polaritons and Permittivity Function Modelling
    Dr Elena Gelžinytė (Fritz-Haber-Institut der MPG)
    4/26/24, 10:20 AM
  64. 42. Defects and Polarons in Magnesiumoxide
    Mr Christoph Dähn (Fritz-Haber-Institut der MPG)
    4/26/24, 11:00 AM
  65. 43. A ML Interatomic Potential for Polaron Hopping
    Dr Matteo Rinaldi (Fritz-Haber-Institut der MPG)
    4/26/24, 11:20 AM
  66. 44. Mirroring the Future - How Zeiss Enables Smaller, More Powerful and Energy-Efficient Microchips
    Dr Georg Michelitsch (ZEISS Semiconductor Manufacturing Technology)
    4/26/24, 11:40 AM