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

Session

Poster Session I

17 Jun 2025, 16:40

38. Towards Time-Dependent Electronic Structure Methods for Large Systems

Lydia Fichte

17/06/2025, 16:40

39. Superresolution for Real-Time TDDFT, Enabling Spectral Predictions of Large Molecules

Alexander Gorfer

17/06/2025, 17:00

41. Beyond Ion Dynamics: Efficient Charge Transport Simulations Including Polarons at the Battery Scale

Matteo Rinaldi

17/06/2025, 17:20

40. Accurate Yet Efficient Description of Small and Large Polarons

Daria Ustimchuk

17/06/2025, 17:40

44. Coupling Mass Transport to Surface Kinetics in Models of Electrocatalytic Selectivity

Hemanth Pillai

17/06/2025, 17:40

49. From Efficiency to Accuracy: Benchmarking Optimizers on General Purpose Machine-Learned Potential Energy Surfaces

David Greten

17/06/2025, 17:40

48. Hopping Down the Rabbit Hole: Exploration of the RuO2 Surface Stability

Cedric Hannemann

17/06/2025, 17:40

50. How Prevalent is Disorder in Computationally Predicted Materials?

Konstantin Jakob

17/06/2025, 17:40

37. Investigating Photocharged States in Solar Battery Materials

Leon Müller

17/06/2025, 17:40

43. Predicting Binding Energies at the Electrified Metal-Water Interface

Ann-Kathrin Bergmann

17/06/2025, 17:40

42. Revisiting the Origins of Electrocatalytic Activity: the Enthalpy-Entropy Compensation in HER

Andrew Wong

17/06/2025, 17:40

45. SISSO-based Screening of Novel Binary Metal Alloys Catalysts for Ammonia Oxidation Reaction

Emanuel Colombi Manzi

17/06/2025, 17:40

46. Toward Novel 2D Materials Beyond Nature: Prediction of Phase Stability and Structural Properties

Tomoko Yokaichiya

17/06/2025, 17:40

47. Towards The Study of Dissolution of IrO2 Surface During OER Employing MLIP

Jimiben Patel

17/06/2025, 17:40