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

Session

Poster Session

22 Apr 2024, 20:00

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