Institutionen der Universität Bayreuth
Lehrstuhl Theoretische Physik VII - Computational Materials Design (BayBatt)

Sampathkumar, Suresh ; Paranthaman, Selvarengan ; Kuo, Liang-Yin:
Insights into stability, kinetic, and electrochemical performance of silicon-doped boron carbon nitride as a promising anode material for lithium-ion battery : First-principles calculations.
In: Journal of Energy Storage. Bd. 139, Part A (2025) . - 118534.
ISSN 2352-1538
DOI der Verlagsversion: https://doi.org/10.1016/j.est.2025.118534

Yao, Yuxuan ; Oberhofer, Harald:
Designing building blocks of covalent organic frameworks through on-the-fly batch-based Bayesian optimization.
In: The Journal of Chemical Physics. Bd. 161 (2024) Heft 7 . - 074102.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0223540

Ghan, Simiam ; Diesen, Elias ; Kunkel, Christian ; Reuter, Karsten ; Oberhofer, Harald:
Interpreting ultrafast electron transfer on surfaces with a converged first-principles Newns-Anderson chemisorption function.
In: The Journal of Chemical Physics. Bd. 158 (2023) Heft 23 . - 234103.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0151009

Schöttle, Marius ; Tran, Thomas ; Oberhofer, Harald ; Retsch, Markus:
Machine Learning Enabled Image Analysis of Time-Temperature Sensing Colloidal Arrays.
In: Advanced Science. Bd. 10 (2023) Heft 8 . - 2205512.
ISSN 2198-3844
DOI der Verlagsversion: https://doi.org/10.1002/advs.202205512