List of Publications Prof. Dr. Irmgard Frank
Showing results 1 - 10 out of 94
2024
Abbasi M, Frank I, Nadimi E. Doping engineering in MoS2 as the cathode-host in lithium‑sulfur batteries: A first principles investigation. Journal of Energy Storage. 2024 Aug 1;95:112555. Epub 2024 Jun 15. doi: 10.1016/j.est.2024.112555
Büchel R, Grage J, Maniscalco D, Frank I, Alvarez L. On the Simulation of Photoreactions Using Restricted Open-Shell Kohn-Sham Theory. Molecules (Basel, Switzerland). 2024 Sept 23;29(18):4509. doi: 10.3390/molecules29184509
Dehhaghi Y, Kiakojouri A, Frank I, Nadimi E. Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes. CHEMPHYSCHEM. 2024 Sept 2;25(17):e202400318. Epub 2024 May 27. doi: 10.1002/cphc.202400318
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
Frank I. Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster. MOLECULES. 2023 Sept 6;28(18):6454. 6454. doi: 10.3390/molecules28186454
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):13452-13464 . doi: 10.1039/d3cp00416c
2022
Frank I. Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion. Hydrogen. 2022 Dec 29;4(1):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
