Institutionen der Universität Bayreuth
Lehrstuhl Theoretische Physik VII - Computational Materials Design (BayBatt) - Univ.-Prof. Dr. Harald Oberhofer

Bergler, Thomas ; Badalov, Sabuhi ; Wixforth, Achim ; Volkmer, Dirk ; Oberhofer, Harald:
Computational design of a ferroelectric framework material based on dipolar rotors.
In: The Journal of Chemical Physics. Bd. 164 (2026) Heft 4 . - 044125.
ISSN 1089-7690
DOI der Verlagsversion: https://doi.org/10.1063/5.0307483

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. Bd. 36 (2026) Heft 7 . - e10920.
ISSN 1616-3028
DOI der Verlagsversion: https://doi.org/10.1002/adfm.202510920

Dörfler, Magdalena ; Bässler, Heinz ; Kadashchuk, Andrey ; Oberhofer, Harald ; Köhler, Anna:
Identifying pitfalls when using the Miller–Abrahams rate in kinetic Monte Carlo simulations.
In: Journal of Materials Chemistry C. Bd. 13 (2025) Heft 29 . - S. 14962-14971.
ISSN 2050-7534
DOI der Verlagsversion: https://doi.org/10.1039/D5TC01487E

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