2023
Frank, I. (2023). Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia. Hydrogen, 4(2), 287-294. https://doi.org/10.3390/hydrogen4020020
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). https://doi.org/10.1039/d3cp00416c
2022
Frank, I. (2022). Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion. Hydrogen, 4, 11 - 21. https://doi.org/10.3390/hydrogen4010002
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. https://doi.org/10.3390/nitrogen3030026
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), [e26902]. https://doi.org/10.1002/qua.26902
2021
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), [e2100025]. https://doi.org/10.1002/hlca.202100025
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), [e26555]. https://doi.org/10.1002/qua.26555
Frank, I., & Nadimi, E. (2021). Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. Energies, 14(16), [5021]. https://doi.org/10.3390/en14165021
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), [6510]. https://doi.org/10.3390/en14206510
Hakimi Raaad, N., Manavizadeh, N., Frank, I., & Nadimi, E. (2021). Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study. Applied Surface Science, 565, [150454]. https://doi.org/10.1016/j.apsusc.2021.150454
