List of Publications Prof. Dr. Irmgard Frank

Showing results 1 - 10 out of 92


Abbasi M, Frank I, Nadimi E. Doping engineering in MoS2 as the cathode-host in lithium‑sulfur batteries: A first principles investigation. Journal of Energy Storage. 2024 Aug 1;95:112555. Epub 2024 Jun 15. doi: 10.1016/j.est.2024.112555


Frank I. Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia. Hydrogen. 2023 May 15;4(2):287-294. doi: 10.3390/hydrogen4020020
Frank I. Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster. MOLECULES. 2023 Sept 6;28(18):6454. 6454. doi: 10.3390/molecules28186454
Kiakojouri A, Frank I, Nadimi E. Exploring the dynamics of DNA nucleotides in graphene/h-BN nanopores: insights from ab initio molecular dynamics. Physical Chemistry Chemical Physics. 2023 Apr 19;25(19):13452-13464 . doi: 10.1039/d3cp00416c


Frank I. Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion. Hydrogen. 2022 Dec 29;4(1):11 - 21. doi: 10.3390/hydrogen4010002
Maniscalco D, Rudolph DA, Nadimi E, Frank I. The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation. Nitrogen. 2022 Jul 4;3(3):404 - 413. doi: 10.3390/nitrogen3030026
Rohloff E, Rudolph DA, Strolka O, Frank I. Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases? International Journal of Quantum Chemistry. 2022 Apr 27;122(12):e26902. doi: 10.1002/qua.26902


Boston GMR, Frank I, Butenschön H. Anionic Thia-Fries Rearrangement at Ferrocene: A Computational and Experimental Study. Helvetica Chimica Acta. 2021 Apr 14;104(4):e2100025. Epub 2021 Mar 11. doi: 10.1002/hlca.202100025
Büchel RC, Rudolph DA, Frank I. Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution. International Journal of Quantum Chemistry. 2021 Feb 14;121(7):e26555. Epub 2020 Dec 7. doi: 10.1002/qua.26555
Frank I, Nadimi E. Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. Energies. 2021 Aug 16;14(16):5021. doi: 10.3390/en14165021