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

22–26 Apr 2024
Europe/Berlin timezone

Contribution List

66 / 66
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)
22/04/2024, 15:00
3. Oxygen Adsorption at the Electrochemical Metal/Water Interface: Au(111) vs. Pt(111)
Ms Alexandra Dudzinski (Fritz-Haber-Institut der MPG)
22/04/2024, 15:40
4. Free Energy Sampling of Elementary Reaction Barriers for the Oxygen Reduction Reaction
Dr Elias Diesen (Fritz-Haber-Institut der MPG)
22/04/2024, 16:00
5. Exploring Pd Subsurface Chemistry During Acetylene Semi-hydrogenation with Adaptive Kinetic Monte Carlo
Dr Francesco Cannizzaro (Fritz-Haber-Institut der MPG)
22/04/2024, 16:40
6. Exploring the Relation Between Electrocatalyst Morphology and Product Selectivity from Multiscale Reaction Models
Dr Hemanth S. Pillai (Fritz-Haber-Institut der MPG)
22/04/2024, 17:00
7. Plane-wave DFT Simulations of Quadrupolar Nuclei NMR
Mr Javier Valenzuela Reina (Fritz-Haber-Institut der MPG)
22/04/2024, 17:20
8. Peeling Back the Layers of M LDH
Dr Juan Manuel Lombardi (Fritz-Haber-Institut der MPG)
22/04/2024, 17:40
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
64. A General-Purpose Framework for Kinetic Monte-Carlo Simulations
Dr Roya Ebrahimi Viand (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
53. Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Perovskites
Mr Yuxuan Yao (TU München)
22/04/2024, 20:00
58. Adaptive Quasi Monte Carlo Quadrature With Possible Application in Bayesian Inference of Chemical Kinetic Models
Jinyi Zhou
22/04/2024, 20:00
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
63. Charge Mobility Estimation in Amorphous Organic Semiconductors via Machine Learning
Dr Ke Chen (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
62. Classical Force Field Simulations of Electrolytes at Charged Water Surfaces
Dr Jakob Filser (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
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
67. Considerations of Mean Field Microkinetic Modeling: Selective Hydrogenation of C2H2
Dr Olga Vinogradova (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
52. Excitation Trapping and Polaron Formation in Solar Battery Materials
Ms Nóra Kovács (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
65. Exploration of Cathode-Stable Hybrid Solid-State Electrolytes
Ms Sina Jennifer Ziegler (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
49. Exploring Dynamic Solvation Effects at the Electrochemical IrO2/Water Interface
Mr Nikhil Bapat (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
61. Exploring Enhanced Sampling Concepts Using Boltzmann Generators
Mr David Greten (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
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
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
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
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
60. Machine Learning Enhanced Bayesian Inference on Multiscale Kinetic Models
Mr Andreas Panagiotopoulos (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
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
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
51. Predicting Atomic Charges in MOFs by Topological Charge Equilibration
Mr Babak Farhadi J ahromi (Ruhr-Universität Bochum)
22/04/2024, 20:00
57. Realistic Representations of IrO2 Catalyst Surfaces through Extensive Sampling
Dr Hao Wan (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
47. With Markov Jumps Toward Sustainability – Computational Modeling of Catalytic Reactions
Dr Martin Deimel (Fritz-Haber-Institut der MPG)
22/04/2024, 20:00
9. Predicting the Periodic Hamiltonian and Surface Reactivity of LPS
Hanna Türk (Fritz-Haber-Institut der MPG)
23/04/2024, 09:00
10. Simulating NMR Observables with Machine Learning
Dr Angela Harper (Fritz-Haber-Institut der MPG)
23/04/2024, 09:40
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)
23/04/2024, 10:00
12. Spin to Win: Rotational Dynamics in Lithium Thiophosphate Solid Electrolytes
Ms Tabea Huss (Fritz-Haber-Institut der MPG)
23/04/2024, 10:20
13. GAN-nabis: The Highs and Lows of Structure Generation
Ms Patricia König (Fritz-Haber-Institut der MPG)
23/04/2024, 11:00
14. Computer Vision in Electron Microscopy: Segmentation & Towards Automation
Mr Maurits Willem Vuijk (Fritz-Haber-Institut der MPG)
23/04/2024, 11:20
15. Data-Driven Approach for Networks Reconstruction and Generation
Dr Gianmarco Ducci (Fritz-Haber-Institut der MPG)
23/04/2024, 11:40
16. Charting Catalysis: Unveiling Regime Boundaries in Phase Diagrams through Concentration Profiles
Ms Maryke Kouyate (Fritz-Haber-Institut der MPG)
23/04/2024, 15:00
17. How to Optimally Design Experiments Under the Curse of Dimensionality
Mr Charles Warren Percival Pare (Fritz-Haber-Institut der MPG)
23/04/2024, 15:20
18. Materials Search using the Convex Hull Genetic Algorithm and ML
Prof. Matthew Probert (School of Physics, Engineering and Technology University of York)
24/04/2024, 09:00
19. Exploring Alternative Dispersion Corrections for the BEEF-vdW Functional
Ms Elisabeth Keller (Fritz-Haber-Institut der MPG)
24/04/2024, 09:30
20. Machine-Learning Driven Exploration of Catalytic Reaction Network
Dr Hyunwook Jung (Fritz-Haber-Institut der MPG)
24/04/2024, 09:50
21. Charge Equilibration in Machine Learning Potentials
Dr Martin Vondrak (Fritz-Haber-Institut der MPG)
24/04/2024, 10:10
22. Towards Multi-Fidelity Machine Learning Using Robust Density Functional Tight Binding Models
Mr Mengnan Cui (Fritz-Haber-Institut der MPG)
24/04/2024, 10:50
23. Improving the Diversity of Transition State Searches With On-The-Fly Learned Biasing Potentials
Mr Nils Gönnheimer (Fritz-Haber-Institut der MPG)
24/04/2024, 11:10
24. Learning to Spell Materials - Coordinate-free Discovery with Natural Language Processing
Mr Konstantin Jakob (Fritz-Haber-Institut der MPG)
24/04/2024, 11:30
25. AI-Empowered Universal Workflow for Molecular Design of Performant Photoswitches
Mr Robert Strothmann (Fritz-Haber-Institut der MPG)
24/04/2024, 11:50
26. Microkinetic Modelling of CO2 Hydrogenation to Methanol on Doped ZrO2(101)
Dr Mie Andersen (Aarhus Institute of Advanced Studies, Denmark)
25/04/2024, 09:00
27. Microkinetic Modeling of Catalytic Reactions With (Fine-Tuned) Machine-Learning Interatomic Potentials
Dr Raffaele Cheula (Department of Physics and Astronomy,Aarhus University, Denmark)
25/04/2024, 09:20
28. Automatic Process Explorer (APE): Potentials and Pitfalls
Dr King Chun Lai (Fritz-Haber-Institut der MPG)
25/04/2024, 09:40
29. Coupling Continuum and Microkinetic Models With Multilevel On-The-Fly Sparse Grids
Mr Tobias Hülser (Fritz-Haber-Institut der MPG)
25/04/2024, 10:00
30. Broad Yet Narrow: Super-resolution Techniques to Simulate Electronic Spectra of Large Molecular Systems
Dr Matthias Kick (Fritz-Haber-Institut der MPG)
25/04/2024, 10:40
31. Exploring O-Dependent Step-Edge Restructuring of Pd with GAP-AKMC
Dr Patricia Poths (Fritz-Haber-Institut der MPG)
25/04/2024, 11:10
32. General Purpose Kinetic Monte Carlo Algorithm with Sparse Updating
Mr Bat-Amgalan Bat-Erdene (Fritz-Haber-Institut der MPG)
25/04/2024, 11:30
33. Exploring the Black Box: Using Explainable ML to Elucidate Elastic Properties of 2D Hybrid Perovskites
Prof. Harald Oberhofer (Universität Bayreuth, Theoreritsche Physik VII)
25/04/2024, 15:00
34. AI-Driven C2 Catalysis
Dr Haobo Li (University of Adelaide, Faculty of Sciences, Engineering and Technology)
25/04/2024, 15:30
35. Methane Activation on the Liquid Copper Catalyst
Dr Hao Gao (Fritz-Haber-Institut der MPG)
25/04/2024, 16:00
36. Modeling Cu Surface Oxidation: From UHV to Electrochemistry
Mr Felix Riccius (Fritz-Haber-Institut der MPG)
25/04/2024, 16:40
37. Deciphering Electrochemical AFM Images: Insights from Molecular Dynamics at Electrified Interfaces
Dr Thorben Eggert (Fritz-Haber-Institut der MPG)
25/04/2024, 17:00
38. The Response of Interfacial Water at an Electrified Pt(111) Surface
Ms Lang Li (Fritz-Haber-Institut der MPG)
25/04/2024, 17:20
39. The Butterfly Effect: Decoding Metal Surfaces with Cyclic Voltammetry
Mr Nicolas Bergmann (Fritz-Haber-Institut der MPG)
25/04/2024, 17:40
40. A Perspective on Classical Force-Fields in the (Hype-)Times of Machine Learned Potentials
Prof. Rochus Schmid (Ruhr-Universität Bochum)
26/04/2024, 09:40
41. Introduction to Phonon Polaritons and Permittivity Function Modelling
Dr Elena Gelžinytė (Fritz-Haber-Institut der MPG)
26/04/2024, 10:20
42. Defects and Polarons in Magnesiumoxide
Mr Christoph Dähn (Fritz-Haber-Institut der MPG)
26/04/2024, 11:00
43. A ML Interatomic Potential for Polaron Hopping
Dr Matteo Rinaldi (Fritz-Haber-Institut der MPG)
26/04/2024, 11:20
44. Mirroring the Future - How Zeiss Enables Smaller, More Powerful and Energy-Efficient Microchips
Dr Georg Michelitsch (ZEISS Semiconductor Manufacturing Technology)
26/04/2024, 11:40
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