Publikationen der AG Frank

Simulation chemischer Dynamik

Zeige Ergebnisse 1 - 10 von 95

2024


Abbasi, M., Frank, I., & Nadimi, E. (2024). Doping engineering in MoS2 as the cathode-host in lithium‑sulfur batteries: A first principles investigation. Journal of Energy Storage, 95, Artikel 112555. https://doi.org/10.1016/j.est.2024.112555
Büchel, R., Grage, J., Maniscalco, D., Frank, I., & Alvarez, L. (2024). On the Simulation of Photoreactions Using Restricted Open-Shell Kohn-Sham Theory. Molecules (Basel, Switzerland), 29(18), Artikel 4509. https://doi.org/10.3390/molecules29184509
Dehhaghi, Y., Kiakojouri, A., Frank, I., & Nadimi, E. (2024). Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes. CHEMPHYSCHEM, 25(17), Artikel e202400318. https://doi.org/10.1002/cphc.202400318
Rashidi, D., Hakimi, M., Frank, I., & Nadimi, E. (2024). Exploring the Structural and Electronic Properties of Different Types of Silicon Nanotubes: A First-Principles Study. ACS Applied Electronic Materials, 6(10), 7540–7550. https://doi.org/10.1021/acsaelm.4c01372

2023


Frank, I. (2023). Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia. Hydrogen, 4(2), 287-294. https://doi.org/10.3390/hydrogen4020020
Frank, I. (2023). Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster. MOLECULES, 28(18), 6454. Artikel 6454. https://doi.org/10.3390/molecules28186454
Kiakojouri, A., Frank, I., & Nadimi, E. (2023). Exploring the dynamics of DNA nucleotides in graphene/h-BN nanopores: insights from ab initio molecular dynamics. Physical Chemistry Chemical Physics, 25(19), 13452-13464 . https://doi.org/10.1039/d3cp00416c

2022


Frank, I. (2022). Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion. Hydrogen, 4(1), 11 - 21. https://doi.org/10.3390/hydrogen4010002
Maniscalco, D., Rudolph, D. A., Nadimi, E., & Frank, I. (2022). The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation. Nitrogen, 3(3), 404 - 413. https://doi.org/10.3390/nitrogen3030026
Rohloff, E., Rudolph, D. A., Strolka, O., & Frank, I. (2022). Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases? International Journal of Quantum Chemistry, 122(12), Artikel e26902. https://doi.org/10.1002/qua.26902