Institutions of the University of Bayreuth
Chair Theoretical Physics VII - Computational Materials Design (BayBatt)

2026

Siegert, Tobias ; Pahwa, Prerna ; Griesbach, Markus ; Kahle, Frank-Julian ; Oberhofer, Harald ; Köhler, Anna ; Grüninger, Helen:
Modelling Thermal Halide Exchange of Perovskite Powders With and Without BMIMBF₄ From an Interdiffusion Perspective.
In: Advanced Functional Materials. Vol. 36 (2026) Issue 7 . - e10920.
ISSN 1616-3028
DOI der Verlagsversion: https://doi.org/10.1002/adfm.202510920

2025

Badalov, V. H. ; Ahmadov, A. I. ; Dadashov, E. A. ; Badalov, Sabuhi:
Dirac equation solution with generalized tanh-shaped hyperbolic potential : application to charmonium and bottomonium mass spectra.
In: The European Physical Journal Plus. Vol. 140 (2025) . - 802.
ISSN 2190-5444
DOI der Verlagsversion: https://doi.org/10.1140/epjp/s13360-025-06630-4

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. Vol. 139, Part A (2025) . - 118534.
ISSN 2352-1538
DOI der Verlagsversion: https://doi.org/10.1016/j.est.2025.118534

2024

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. Vol. 161 (2024) Issue 7 . - 074102.
ISSN 0021-9606
DOI der Verlagsversion: https://doi.org/10.1063/5.0223540

2023

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. Vol. 158 (2023) Issue 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. Vol. 10 (2023) Issue 8 . - 2205512.
ISSN 2198-3844
DOI der Verlagsversion: https://doi.org/10.1002/advs.202205512