List of Publications Prof. Dr. Irmgard Frank
Showing results 1 - 10 out of 97
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
Álvarez L, Frank I. Electrochemical Oxidation of UV Filters: A First-Principles Molecular Dynamics Study. Chemistry - a European journal. 2024 Dec 18;30(71):e202402924. Epub 2024 Oct 1. doi: 10.1002/chem.202402924
Büchel R, Alvarez L, Grage J, Maniscalco D, Frank I. 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
Ghayyem F, Kiakojouri A, Frank I, Nadimi E. Gas Sensing Properties of Graphene/MoS/Graphene Lateral Heterostructure: A First Principles Investigation. IEEE sensors journal. 2024 Oct 1;24(22):36334-36341. doi: 10.1109/JSEN.2024.3468168
Rashidi D, Hakimi M, Frank I, Nadimi E. Exploring the Structural and Electronic Properties of Different Types of Silicon Nanotubes: A First-Principles Study. ACS Applied Electronic Materials. 2024 Oct 22;6(10):7540–7550. Epub 2024 Sept 28. doi: 10.1021/acsaelm.4c01372
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
