Publications of the Frank Group

Simulation of chemical dynamics

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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 (Ed.), Recent Research Advances in Biology (Vol. 6, pp. 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), [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), [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), [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.


Frank, I. (2019). Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Waste Water. CHEMISTRYSELECT, 4(14), 4376-4381.

Showing entries 11 - 20 out of 90
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