Showing results 1 - 10 out of 97
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, Article 112555. https://doi.org/10.1016/j.est.2024.112555
Álvarez, L., & Frank, I. (2024). Electrochemical Oxidation of UV Filters: A First-Principles Molecular Dynamics Study. Chemistry - a European journal. Advance online publication. https://doi.org/10.1002/chem.202402924
Büchel, R., Alvarez, L., Grage, J., Maniscalco, D., & Frank, I. (2024). On the Simulation of Photoreactions Using Restricted Open-Shell Kohn-Sham Theory. Molecules (Basel, Switzerland), 29(18), Article 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), Article e202400318. https://doi.org/10.1002/cphc.202400318
Ghayyem, F., Kiakojouri, A., Frank, I., & Nadimi, E. (2024). Gas Sensing Properties of Graphene/MoS/Graphene Lateral Heterostructure: A First Principles Investigation. IEEE sensors journal, 24(22), 36334-36341. https://doi.org/10.1109/JSEN.2024.3468168
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. Article 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
