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

22–26 Apr 2024
Europe/Berlin timezone

Session

Poster Session

22 Apr 2024, 20:00

Presentation materials

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  1. 59. A Fundamentals Study of the Slater-Koster Tables in NiOx Systems
    Mr Yihua Song (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  2. 64. A General-Purpose Framework for Kinetic Monte-Carlo Simulations
    Dr Roya Ebrahimi Viand (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  3. 53. Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Perovskites
    Mr Yuxuan Yao (TU München)
    22/04/2024, 20:00
  4. 58. Adaptive Quasi Monte Carlo Quadrature With Possible Application in Bayesian Inference of Chemical Kinetic Models
    Jinyi Zhou
    22/04/2024, 20:00
  5. 46. Bridging the Gap: From EIS to Real-World Battery Performance with Stochastic Pulse Design
    Ms Limei Jin (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  6. 63. Charge Mobility Estimation in Amorphous Organic Semiconductors via Machine Learning
    Dr Ke Chen (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  7. 62. Classical Force Field Simulations of Electrolytes at Charged Water Surfaces
    Dr Jakob Filser (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  8. 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)
    22/04/2024, 20:00
  9. 67. Considerations of Mean Field Microkinetic Modeling: Selective Hydrogenation of C2H2
    Dr Olga Vinogradova (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  10. 52. Excitation Trapping and Polaron Formation in Solar Battery Materials
    Ms Nóra Kovács (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  11. 65. Exploration of Cathode-Stable Hybrid Solid-State Electrolytes
    Ms Sina Jennifer Ziegler (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  12. 49. Exploring Dynamic Solvation Effects at the Electrochemical IrO2/Water Interface
    Mr Nikhil Bapat (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  13. 61. Exploring Enhanced Sampling Concepts Using Boltzmann Generators
    Mr David Greten (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  14. 50. How the Metal Substrate Affects Oxide Cluster Shapes in Inverse Catalysts
    Mr Luuk Kempen (Department of Physics and Astronomy,Aarhus University, Denmark)
    22/04/2024, 20:00
  15. 55. Incorporation of Preparation Variability Into Reactor Models of Heterogeneous Catalysts
    Mr Muhammad Zeeshan Ashraf (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  16. 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)
    22/04/2024, 20:00
  17. 48. Machine Learning Assisted Realistic Description of Catalytic Centers on M1 Catalyst Surfaces
    Mr Kyeonghyeon Nam (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  18. 60. Machine Learning Enhanced Bayesian Inference on Multiscale Kinetic Models
    Mr Andreas Panagiotopoulos (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  19. 54. Modelling LLZO Grain Boundaries with Amorphous Domains by Adaptively Trained Machine-Learning Interatomic Potentials
    Ms Yuandong Wang (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  20. 45. On the pH-Dependent Shift of the „Hupd Peak“ on Polycrystaline Pt-Group Surfaces
    Ms Hedda Oschinski (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  21. 51. Predicting Atomic Charges in MOFs by Topological Charge Equilibration
    Mr Babak Farhadi J ahromi (Ruhr-Universität Bochum)
    22/04/2024, 20:00
  22. 57. Realistic Representations of IrO2 Catalyst Surfaces through Extensive Sampling
    Dr Hao Wan (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
  23. 47. With Markov Jumps Toward Sustainability – Computational Modeling of Catalytic Reactions
    Dr Martin Deimel (Fritz-Haber-Institut der MPG)
    22/04/2024, 20:00
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