Publications of the Frank Group

Simulation of chemical dynamics

Showing results 1 - 10 out of 91


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. Article 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), Article 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), Article 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), Article e26555.
Frank, I., & Nadimi, E. (2021). Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. Energies, 14(16), Article 5021.
Gordiy, I., Steinbach, L., & Frank, I. (2021). Ab-initio molecular dynamics simulation of condensed-phase reactivity: The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions. Energies, 14(20), Article 6510.