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AG Computational Chemistry

Organisational unit: Research Groups

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Publications

  1. 2025
  2. Published

    Accessing Multiple Phases via Thermodynamic or Kinetic Pathways: The Impact of Bivalent Ferrocene Spacers on 2D Hybrid Perovskite Formation

    Dahlke, M., Krysiak, Y., Treger, M., König, C. & Polarz, S., 5 Nov 2025, In: ACS Applied Materials & Interfaces. 17, 44, p. 60997-61006 10 p.

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

  3. Published

    Tailored quantum chemistry: investigating interaction energies and anharmonic vibrational spectra

    Hellmers, J. I., 10 Feb 2025, Hannover. 134 p.

    Research output: Thesis › Doctoral thesis

  4. 2024
  5. Published

    Tailored anharmonic potential energy surfaces for infrared signatures

    Hellmers, J. I., Czember, P. & König, C., 28 Dec 2024, In: Physical Chemistry Chemical Physics. 26, 48, p. 29732–29748 17 p.

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

  6. 2023
  7. Published

    Vibrational Embedding Theory

    Hellmers, J. I. & König, C., 14 Sept 2023, In: Journal of Chemical Physics. 159, 10, 104108.

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

  8. Published

    Binding of a Pyrene-based Fluorescent Amyloid Ligand to Transthyretin: A Combined Crystallographic and Molecular Dynamics Study

    Nguyen, T. M. N., Begum, A., Zhang, J., Leira, P., Todarwal, Y., Linares, M., Norman, P., Derbyshire, D., von Castelmur, E., Lindgren, M., Hammarström, P. & König, C., 3 Aug 2023, In: The Journal of Physical Chemistry Part B: Biophysics, Biomaterials, Liquids, Soft Matter. 127, 30, p. 6628–6635 8 p.

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

  9. Published

    Theoretical and Numerical Comparison of Quantum- and Classical Embedding Models for Optical Spectra

    Jansen, M., Reinholdt, P., Hedegård, E. D. & König, C., 13 Jul 2023, In: The Journal of Physical Chemistry A. 127, 27, p. 5689-5703 15 p.

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

  10. Published

    Modeling of metal-organic frameworks for optical applications

    Treger, M., 2023, Hannover. 103 p.

    Research output: Thesis › Doctoral thesis

  11. 2022
  12. Published

    Fragmentation-Based Decomposition of a Metalloenzyme–Substrate Interaction: A Case Study for a Lytic Polysaccharide Monooxygenase

    Hellmers, J., Hedegård, E. D. & König, C., 28 Jul 2022, In: The Journal of Physical Chemistry B. 126, 29, p. 5400-5412 13 p.

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

  13. Published

    Tailored anharmonic–harmonic vibrational profiles for fluorescent biomarkers

    Nguyen, T. M. N. & König, C., 13 Jun 2022, In: Physical Chemistry Chemical Physics. 24, 24, p. 14825-14835 11 p.

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

  14. Published

    Quantum-derived embedding schemes for local excitations

    Jansen, M., Nguyen, T. M. N., Hedegård, E. D. & König, C., 2022, A Specialist Periodical Report : Chemical Modelling. Bahmann, H. & Tremblay, J. C. (eds.). Vol. 17. (SPR - Chemical Modelling; vol. 17).

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

  15. 2021
  16. Published

    A unified and flexible formulation of molecular fragmentation schemes

    Hellmers, J. & König, C., 25 Oct 2021, In: The journal of chemical physics. 155, 16, 164105.

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