Login

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

Apr 22 – 26, 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)
4/22/24, 3:00 PM
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
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
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
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
7. Plane-wave DFT Simulations of Quadrupolar Nuclei NMR
Mr Javier Valenzuela Reina (Fritz-Haber-Institut der MPG)
4/22/24, 5:20 PM
8. Peeling Back the Layers of M LDH
Dr Juan Manuel Lombardi (Fritz-Haber-Institut der MPG)
4/22/24, 5:40 PM
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
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
53. Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Perovskites
Mr Yuxuan Yao (TU München)
4/22/24, 8:00 PM
58. Adaptive Quasi Monte Carlo Quadrature With Possible Application in Bayesian Inference of Chemical Kinetic Models
Jinyi Zhou
4/22/24, 8:00 PM
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
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
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
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
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
52. Excitation Trapping and Polaron Formation in Solar Battery Materials
Ms Nóra Kovács (Fritz-Haber-Institut der MPG)
4/22/24, 8:00 PM
65. Exploration of Cathode-Stable Hybrid Solid-State Electrolytes
Ms Sina Jennifer Ziegler (Fritz-Haber-Institut der MPG)
4/22/24, 8:00 PM
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
61. Exploring Enhanced Sampling Concepts Using Boltzmann Generators
Mr David Greten (Fritz-Haber-Institut der MPG)
4/22/24, 8:00 PM
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
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
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
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
60. Machine Learning Enhanced Bayesian Inference on Multiscale Kinetic Models
Mr Andreas Panagiotopoulos (Fritz-Haber-Institut der MPG)
4/22/24, 8:00 PM
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
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
51. Predicting Atomic Charges in MOFs by Topological Charge Equilibration
Mr Babak Farhadi J ahromi (Ruhr-Universität Bochum)
4/22/24, 8:00 PM
57. Realistic Representations of IrO2 Catalyst Surfaces through Extensive Sampling
Dr Hao Wan (Fritz-Haber-Institut der MPG)
4/22/24, 8:00 PM
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
9. Predicting the Periodic Hamiltonian and Surface Reactivity of LPS
Hanna Türk (Fritz-Haber-Institut der MPG)
4/23/24, 9:00 AM
10. Simulating NMR Observables with Machine Learning
Dr Angela Harper (Fritz-Haber-Institut der MPG)
4/23/24, 9:40 AM
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
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
13. GAN-nabis: The Highs and Lows of Structure Generation
Ms Patricia König (Fritz-Haber-Institut der MPG)
4/23/24, 11:00 AM
14. Computer Vision in Electron Microscopy: Segmentation & Towards Automation
Mr Maurits Willem Vuijk (Fritz-Haber-Institut der MPG)
4/23/24, 11:20 AM
15. Data-Driven Approach for Networks Reconstruction and Generation
Dr Gianmarco Ducci (Fritz-Haber-Institut der MPG)
4/23/24, 11:40 AM
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
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
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
19. Exploring Alternative Dispersion Corrections for the BEEF-vdW Functional
Ms Elisabeth Keller (Fritz-Haber-Institut der MPG)
4/24/24, 9:30 AM
20. Machine-Learning Driven Exploration of Catalytic Reaction Network
Dr Hyunwook Jung (Fritz-Haber-Institut der MPG)
4/24/24, 9:50 AM
21. Charge Equilibration in Machine Learning Potentials
Dr Martin Vondrak (Fritz-Haber-Institut der MPG)
4/24/24, 10:10 AM
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
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
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
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
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
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
28. Automatic Process Explorer (APE): Potentials and Pitfalls
Dr King Chun Lai (Fritz-Haber-Institut der MPG)
4/25/24, 9:40 AM
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
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
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
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
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
34. AI-Driven C2 Catalysis
Dr Haobo Li (University of Adelaide, Faculty of Sciences, Engineering and Technology)
4/25/24, 3:30 PM
35. Methane Activation on the Liquid Copper Catalyst
Dr Hao Gao (Fritz-Haber-Institut der MPG)
4/25/24, 4:00 PM
36. Modeling Cu Surface Oxidation: From UHV to Electrochemistry
Mr Felix Riccius (Fritz-Haber-Institut der MPG)
4/25/24, 4:40 PM
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
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
39. The Butterfly Effect: Decoding Metal Surfaces with Cyclic Voltammetry
Mr Nicolas Bergmann (Fritz-Haber-Institut der MPG)
4/25/24, 5:40 PM
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
41. Introduction to Phonon Polaritons and Permittivity Function Modelling
Dr Elena Gelžinytė (Fritz-Haber-Institut der MPG)
4/26/24, 10:20 AM
42. Defects and Polarons in Magnesiumoxide
Mr Christoph Dähn (Fritz-Haber-Institut der MPG)
4/26/24, 11:00 AM
43. A ML Interatomic Potential for Polaron Hopping
Dr Matteo Rinaldi (Fritz-Haber-Institut der MPG)
4/26/24, 11:20 AM
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
Powered by Indico v3.3.2