Showing results 11 - 20 out of 91
2021
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, Article 150454. Advance online publication. 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. Advance online publication. 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 (Ed.), Recent Research Advances in Biology (Vol. 6, pp. 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), Article 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
Frank, I. (2020). Some simple facts about water: CPMD simulation. Molecular physics, 118(21-22), Article e1802074. https://doi.org/10.1080/00268976.2020.1802074
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), Article 5415. https://doi.org/10.3390/molecules25225415
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. Advance online publication. https://doi.org/10.1039/d0cp00334d
