Publikationen der AG Frank

Simulation chemischer Dynamik

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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.
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.
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).


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..
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.
Frank, I. (2020). Classical Motion of the Nuclei in a Molecule: A Concept Without Alternatives. CHEMISTRYSELECT, 5(6), 1872-1877.
Frank, I., & Siekmann, D. (2020). First-Principles Simulation of Highly Reactive Systems: Immediacy on a Femtosecond Time Scale. ChemistrySelect, 5(17), 5109-5116.
Frank, I. (2020). Some simple facts about water: CPMD simulation. Molecular physics, 118(21-22), Artikel e1802074.
Kiakojouri, A., Nadimi, E., & Frank, I. (2020). Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Amino Acids and Peptides. Molecules (Basel, Switzerland), 25(22), Artikel 5415.
Kraus, P., Obenchain, D. A., Herbers, S., Wachsmuth, D., Frank, I., & Grabow, J. U. (2020). Xe⋯OCS: Relatively straightforward? Physical Chemistry Chemical Physics, 22(10), 5615-5624.