Publications of the Frank Group

Simulation of chemical dynamics


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2022


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.

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), [e26902].

doi.org/10.1002/qua.26902


2021


Boston, G. M. R., Frank, I., & Butenschön, H. (2021). Anionic Thia-Fries Rearrangement at Ferrocene: A Computational and Experimental Study. Helvetica Chimica Acta, 104(4), [e2100025].

doi.org/10.1002/hlca.202100025

Büchel, R. C., Rudolph, D. A., & Frank, I. (2021). Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution. International Journal of Quantum Chemistry, 121(7), [e26555].

doi.org/10.1002/qua.26555

Frank, I., & Nadimi, E. (2021). Ab-initio molecular dynamics simulation of the electrolysis of nucleobases. Energies, 14(16), [5021].

doi.org/10.3390/en14165021

Gordiy, I., Steinbach, L., & Frank, I. (2021). Ab-initio molecular dynamics simulation of condensed-phase reactivity: The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions. Energies, 14(20), [6510].

doi.org/10.3390/en14206510

Hakimi Raaad, N., Manavizadeh, N., Frank, I., & Nadimi, E. (2021). Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study. Applied Surface Science, 565, [150454].

doi.org/10.1016/j.apsusc.2021.150454

Kiakojouri, A., Frank, I., & Nadimi, E. (2021). In-plane graphene/h-BN/graphene heterostructures with nanopores for electrical detection of DNA nucleotides. Physical Chemistry Chemical Physics, 23(44), 25126-25135.

doi.org/10.1039/d1cp03597e

Rössle, S. C., & Frank, I. (2021). An Overview on First-principles Simulation of Photoreactions in Biological Systems. In D. T. V. Anatolyivna (Ed.), Recent Research Advances in Biology (Vol. 6, pp. 34-53). Book Publisher International (a part of SCIENCEDOMAIN International).

doi.org/10.9734/bpi/rrab/v6/7493D


2020


Dehhaghi, Y., Boroumandpour, F., Frank, I., & Nadimi, E. (2020). Water Treatment with Cation Selective Porous Graphene and Boron Nitride Membrane: A Molecular Dynamics Investigation. In 2020 28th Iranian Conference on Electrical Engineering (ICEE) (Iranian Conference on Electrical Engineering (ICEE)). Institute of Electrical and Electronics Engineers Inc..

doi.org/10.1109/ICEE50131.2020.9260741


Showing entries 1 - 10 out of 88
1 2 3 4 5 6 7 Last