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Research Group Frank

Organisational unit: Research Group

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Publications

  1. 2021
  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 2017
  8. 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

  9. 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

  10. 2016
  11. 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

  12. 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

  13. 2014
  14. 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

  15. 2012
  16. 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

  17. 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

  18. 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

  19. 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

  20. 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

  21. 2011
  22. 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

  23. 2010
  24. 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

  25. 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

  26. Published

    Car-parrinello molecular dynamics study of the thermal decomposition of sodium fulminate

    Damianos, K. & Frank, I., 19 Jul 2010, In: Chemistry - A European Journal. 16, 27, p. 8041-8046 6 p.

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

  27. Published

    The formation of DNA photodamage: The role of exciton localization

    Rössle, S., Friedrichs, J. & Frank, I., 21 Jun 2010, In: ChemPhysChem. 11, 9, p. 2011-2015 5 p.

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

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