List of Publications Prof. Dr. Irmgard Frank

Showing results 11 - 20 out of 91


Hakimi Raaad N, Manavizadeh N, Frank I, Nadimi E. Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study. Applied Surface Science. 2021 Nov 1;565:150454. Epub 2021 Jul 1. doi: 10.1016/j.apsusc.2021.150454
Kiakojouri A, Frank I, Nadimi E. In-plane graphene/h-BN/graphene heterostructures with nanopores for electrical detection of DNA nucleotides. Physical Chemistry Chemical Physics. 2021 Nov 28;23(44):25126-25135. Epub 2021 Oct 14. doi: 10.1039/d1cp03597e
Rössle SC, Frank I. An Overview on First-principles Simulation of Photoreactions in Biological Systems. In Anatolyivna DTV, editor, Recent Research Advances in Biology. Vol. 6. Book Publisher International (a part of SCIENCEDOMAIN International). 2021. p. 34-53 doi: 10.9734/bpi/rrab/v6/7493D


Dehhaghi Y, Boroumandpour F, Frank I, Nadimi E. Water Treatment with Cation Selective Porous Graphene and Boron Nitride Membrane: A Molecular Dynamics Investigation. In 2020 28th Iranian Conference on Electrical Engineering (ICEE). Institute of Electrical and Electronics Engineers Inc. 2020. (Iranian Conference on Electrical Engineering (ICEE)). doi: 10.1109/ICEE50131.2020.9260741
Frank I, Genuit S, Matz F, Oschinski H. Ammonia, water, and hydrogen: Can nuclear motion be described classically? International Journal of Quantum Chemistry. 2020 Feb 15;120(7):e26142. doi: 10.1002/qua.26142
Frank I. Classical Motion of the Nuclei in a Molecule: A Concept Without Alternatives. CHEMISTRYSELECT. 2020 Feb 10;5(6):1872-1877. doi: 10.1002/slct.202000066
Frank I, Siekmann D. First-Principles Simulation of Highly Reactive Systems: Immediacy on a Femtosecond Time Scale. ChemistrySelect. 2020 May 4;5(17):5109-5116. doi: 10.1002/slct.202000574
Frank I. Some simple facts about water: CPMD simulation. Molecular physics. 2020 Aug 6;118(21-22):e1802074. doi: 10.1080/00268976.2020.1802074
Kiakojouri A, Nadimi E, Frank I. Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Amino Acids and Peptides. Molecules (Basel, Switzerland). 2020 Nov 19;25(22):5415. doi: 10.3390/molecules25225415
Kraus P, Obenchain DA, Herbers S, Wachsmuth D, Frank I, Grabow JU. Xe⋯OCS: Relatively straightforward? Physical Chemistry Chemical Physics. 2020 Mar 14;22(10):5615-5624. Epub 2020 Feb 20. doi: 10.1039/d0cp00334d