3 papers
cond-mat.mtrl-sci2025
Automated Modeling of Polarons: Defects and Reactivity on TiO(110) Surfaces
Firat Yalcin, Carla Verdi, Viktor C. Birschitzky +3
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remain…
cond-mat.mtrl-sci2024
Machine Learning Small Polaron Dynamics
Viktor C. Birschitzky, Luca Leoni, Michele Reticcioli +1
Polarons are crucial for charge transport in semiconductors, significantly impacting material properties and device performance. The dynamics of small polarons can be investigated…
cond-mat.mtrl-sci2024
Digging its own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst
Ali Rafsanjani-Abbasi, Florian Buchner, Faith J. Lewis +15
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powde…