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Research Group Frank

Organisational unit: Research Group

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Publications

  1. 2024
  2. Published

    Gas Sensing Properties of Graphene/MoS/Graphene Lateral Heterostructure: A First Principles Investigation

    Ghayyem, F., Kiakojouri, A., Frank, I. & Nadimi, E., 1 Oct 2024, In: IEEE sensors journal. 24, 22, p. 36334-36341 8 p.

    Research output: Contribution to journal › Article › Research › peer review

  3. Published

    Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes

    Dehhaghi, Y., Kiakojouri, A., Frank, I. & Nadimi, E., 2 Sept 2024, In: CHEMPHYSCHEM. 25, 17, e202400318.

    Research output: Contribution to journal › Article › Research › peer review

  4. 2021
  5. Published

    In-plane graphene/h-BN/graphene heterostructures with nanopores for electrical detection of DNA nucleotides

    Kiakojouri, A., Frank, I. & Nadimi, E., 28 Nov 2021, In: Physical Chemistry Chemical Physics. 23, 44, p. 25126-25135 10 p.

    Research output: Contribution to journal › Article › Research › peer review

  6. Published

    Gas sensing properties of a two-dimensional graphene/h-BN multi-heterostructure toward H2O, NH3 and NO2: A first principles study

    Hakimi Raaad, N., Manavizadeh, N., Frank, I. & Nadimi, E., 1 Nov 2021, In: Applied Surface Science. 565, 150454.

    Research output: Contribution to journal › Article › Research › peer review

  7. Published

    Ab-initio molecular dynamics simulation of condensed-phase reactivity: The electrolysis of ammonia and ethanimine in aquatic carbon dioxide solutions

    Gordiy, I., Steinbach, L. & Frank, I., 11 Oct 2021, In: Energies. 14, 20, 6510.

    Research output: Contribution to journal › Article › Research › peer review

  8. Published

    Ab-initio molecular dynamics simulation of the electrolysis of nucleobases

    Frank, I. & Nadimi, E., 16 Aug 2021, In: Energies. 14, 16, 5021.

    Research output: Contribution to journal › Article › Research › peer review

  9. Published

    An Overview on First-principles Simulation of Photoreactions in Biological Systems

    Rössle, S. C. & Frank, I., 3 May 2021, Recent Research Advances in Biology. Anatolyivna, D. T. V. (ed.). Vol. 6. p. 34-53

    Research output: Chapter in book/report/conference proceeding › Contribution to book/anthology › Research

  10. 2017
  11. Published

    On the dynamics of H2 adsorption on the Pt(111) surface

    Kraus, P. & Frank, I., 5 Sept 2017, In: International Journal of Quantum Chemistry. 117, 17, e25407.

    Research output: Contribution to journal › Article › Research › peer review

  12. Published

    A single-molecule reaction cascade: First-principles molecular dynamics simulation

    Frank, I., 15 Aug 2017, In: International Journal of Quantum Chemistry. 117, 16, e25395.

    Research output: Contribution to journal › Article › Research › peer review

  13. 2016
  14. E-pub ahead of print

    Nuclear motion is classical

    Frank, I., 23 May 2016, (E-pub ahead of print).

    Research output: Working paper/Preprint › Preprint

  15. E-pub ahead of print

    The chemistry induced by mechanical load

    Frank, I., 11 May 2016, (E-pub ahead of print).

    Research output: Working paper/Preprint › Preprint

  16. 2014
  17. E-pub ahead of print

    On the Classical Description of Nuclear Motion

    Frank, I., 5 Feb 2014, (E-pub ahead of print).

    Research output: Working paper/Preprint › Preprint

  18. 2012
  19. Published

    CPMD simulation of a bimolecular chemical reaction: Nucleophilic attack of a disulfide bond under mechanical stress

    Hofbauer, F. & Frank, I., 14 Dec 2012, In: Chemistry - a European journal. 18, 51, p. 16332-16338 7 p.

    Research output: Contribution to journal › Article › Research › peer review

  20. E-pub ahead of print

    Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field

    Alznauer, T. & Frank, I., 24 Aug 2012, (E-pub ahead of print).

    Research output: Working paper/Preprint › Preprint

  21. E-pub ahead of print

    Car-Parrinello Simulation of the Reaction of Aluminium with Oxygen

    Schulte, M. & Frank, I., 24 Aug 2012, (E-pub ahead of print).

    Research output: Working paper/Preprint › Preprint

  22. Published

    First-principles simulation of a photoinduced carbocation formation

    Coughtrie, D. J., Frank, I. & Friedrichs, J., 19 Jun 2012, In: Chemical Physics. 402, p. 69-73 5 p.

    Research output: Contribution to journal › Article › Research › peer review

  23. Published

    Electrolysis of water in the diffusion layer: First-principles molecular dynamics simulation

    Hofbauer, F. & Frank, I., 2 Jan 2012, In: Chemistry - A European Journal. 18, 1, p. 277-282 6 p.

    Research output: Contribution to journal › Article › Research › peer review

  24. 2011
  25. Published

    Car-Parrinello simulations of Prussian blue: Structure, dynamics, and electronic properties

    Schulte, M. & Frank, I., 21 Jul 2011, In: Journal of Physical Chemistry C. 115, 28, p. 13560-13565 6 p.

    Research output: Contribution to journal › Article › Research › peer review

  26. 2010
  27. Published

    Conservation of Orbital Symmetry can be Circumvented in Mechanically Induced Reactions

    Friedrichs, J., Lüßmann, M. & Frank, I., 25 Oct 2010, In: ChemPhysChem. 11, 15, p. 3339-3342 4 p.

    Research output: Contribution to journal › Article › Research › peer review

  28. Published

    Restricted open-shell Kohn-Sham theory: N unpaired electrons

    Schulte, M. & Frank, I., 3 Aug 2010, In: Chemical Physics. 373, 3, p. 283-288 6 p.

    Research output: Contribution to journal › Article › Research › peer review

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