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

Session

Poster Session I

Jun 17, 2025, 4:40 PM

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

Lydia Fichte

6/17/25, 4:40 PM

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

Alexander Gorfer

6/17/25, 5:00 PM

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

Matteo Rinaldi

6/17/25, 5:20 PM

40. Accurate Yet Efficient Description of Small and Large Polarons

Daria Ustimchuk

6/17/25, 5:40 PM

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

Hemanth Pillai

6/17/25, 5:40 PM

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

David Greten

6/17/25, 5:40 PM

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

Cedric Hannemann

6/17/25, 5:40 PM

50. How Prevalent is Disorder in Computationally Predicted Materials?

Konstantin Jakob

6/17/25, 5:40 PM

37. Investigating Photocharged States in Solar Battery Materials

Leon Müller

6/17/25, 5:40 PM

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

Ann-Kathrin Bergmann

6/17/25, 5:40 PM

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

Andrew Wong

6/17/25, 5:40 PM

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

Emanuel Colombi Manzi

6/17/25, 5:40 PM

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

Tomoko Yokaichiya

6/17/25, 5:40 PM

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

Jimiben Patel

6/17/25, 5:40 PM