Publikationen der AG Frank

Simulation chemischer Dynamik

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Abbasi, M., Frank, I., & Nadimi, E. (2024). Doping engineering in MoS2 as the cathode-host in lithium‑sulfur batteries: A first principles investigation. Journal of Energy Storage, 95, Artikel 112555. Vorabveröffentlichung online.


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


Frank, I. (2022). Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion. Hydrogen, 4(1), 11 - 21.
Maniscalco, D., Rudolph, D. A., Nadimi, E., & Frank, I. (2022). The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation. Nitrogen, 3(3), 404 - 413.
Rohloff, E., Rudolph, D. A., Strolka, O., & Frank, I. (2022). Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases? International Journal of Quantum Chemistry, 122(12), Artikel e26902.


Boston, G. M. R., Frank, I., & Butenschön, H. (2021). Anionic Thia-Fries Rearrangement at Ferrocene: A Computational and Experimental Study. Helvetica Chimica Acta, 104(4), Artikel e2100025.
Büchel, R. C., Rudolph, D. A., & Frank, I. (2021). Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution. International Journal of Quantum Chemistry, 121(7), Artikel e26555.
Frank, I., & Nadimi, E. (2021). Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. Energies, 14(16), Artikel 5021.