Publikationen der AG Frank

Simulation chemischer Dynamik

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2021


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
Frank, I., Genuit, S., Matz, F., & Oschinski, H. (2020). Ammonia, water, and hydrogen: Can nuclear motion be described classically? International Journal of Quantum Chemistry, 120(7), Artikel e26142. https://doi.org/10.1002/qua.26142
Frank, I. (2020). Classical Motion of the Nuclei in a Molecule: A Concept Without Alternatives. CHEMISTRYSELECT, 5(6), 1872-1877. https://doi.org/10.1002/slct.202000066
Frank, I., & Siekmann, D. (2020). First-Principles Simulation of Highly Reactive Systems: Immediacy on a Femtosecond Time Scale. ChemistrySelect, 5(17), 5109-5116. https://doi.org/10.1002/slct.202000574