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2022
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), Artikel 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), Artikel 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), Artikel 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), Artikel 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), Artikel 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, Artikel 150454. https://doi.org/10.1016/j.apsusc.2021.150454
Kiakojouri, A., Frank, I., & Nadimi, E. (2021). In-plane graphene/h-BN/graphene heterostructures with nanopores for electrical detection of DNA nucleotides. Physical Chemistry Chemical Physics, 23(44), 25126-25135. https://doi.org/10.1039/d1cp03597e
Rössle, S. C., & Frank, I. (2021). An Overview on First-principles Simulation of Photoreactions in Biological Systems. In D. T. V. Anatolyivna (Hrsg.), Recent Research Advances in Biology (Band 6, S. 34-53). Book Publisher International (a part of SCIENCEDOMAIN International). https://doi.org/10.9734/bpi/rrab/v6/7493D
2020
Dehhaghi, Y., Boroumandpour, F., Frank, I., & Nadimi, E. (2020). Water Treatment with Cation Selective Porous Graphene and Boron Nitride Membrane: A Molecular Dynamics Investigation. In 2020 28th Iranian Conference on Electrical Engineering (ICEE) (Iranian Conference on Electrical Engineering (ICEE)). Institute of Electrical and Electronics Engineers Inc.. https://doi.org/10.1109/ICEE50131.2020.9260741
