List of Publications Prof. Dr. Irmgard Frank
2023
Frank I. Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia. Hydrogen. 2023 May 15;4(2):287-294. doi: 10.3390/hydrogen4020020
Kiakojouri A, Frank I, Nadimi E. Exploring the dynamics of DNA nucleotides in graphene/h-BN nanopores: insights from ab initio molecular dynamics. Physical Chemistry Chemical Physics. 2023 Apr 19;25(19). doi: 10.1039/d3cp00416c
2022
Frank I. Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion. Hydrogen. 2022 Dec 29;4:11 - 21. doi: 10.3390/hydrogen4010002
Maniscalco D, Rudolph DA, Nadimi E, Frank I. The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation. Nitrogen. 2022 Jul 4;3(3):404 - 413. doi: 10.3390/nitrogen3030026
Rohloff E, Rudolph DA, Strolka O, Frank I. Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases? International Journal of Quantum Chemistry. 2022 Apr 27;122(12):e26902. doi: 10.1002/qua.26902
2021
Boston GMR, Frank I, Butenschön H. Anionic Thia-Fries Rearrangement at Ferrocene: A Computational and Experimental Study. Helvetica Chimica Acta. 2021 Apr 14;104(4):e2100025. Epub 2021 Mar 11. doi: 10.1002/hlca.202100025
Büchel RC, Rudolph DA, Frank I. Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution. International Journal of Quantum Chemistry. 2021 Feb 14;121(7):e26555. Epub 2020 Dec 7. doi: 10.1002/qua.26555
Frank I, Nadimi E. Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. Energies. 2021 Aug 16;14(16):5021. doi: 10.3390/en14165021
Gordiy I, Steinbach L, Frank I. Ab-initio molecular dynamics simulation of condensed-phase reactivity: The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions. Energies. 2021 Oct 11;14(20):6510. doi: 10.3390/en14206510
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
