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Prof. Dr.  Carolin König

https://orcid.org/0000-0001-8931-4337
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Publications

  1. 2024
  2. Published

    The role of microenvironments on computed vibrationally-resolved emission spectra: The case of oxazines

    Nguyen Thi Minh, N. & König, C., 8 Aug 2024, In: Journal of computational chemistry. 45, 26, p. 2232-2241 10 p.

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

  3. E-pub ahead of print

    Tailored anharmonic potential energy surfaces for infrared signatures

    Hellmers, J. I., Czember, P. & König, C., 2024, (E-pub ahead of print).

    Research output: Working paper/Preprint › Preprint

  4. 2023
  5. 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

  6. 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

  7. 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

  8. Published

    Fragment-based approach for the efficient calculation of the refractive index of metal-organic frameworks

    Treger, M., König, C., Behrens, P. & Schneider, A., 2023, In: Physical Chemistry Chemical Physics. 25, 28, p. 19013–19023 11 p.

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

  9. 2022
  10. 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

  11. 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

  12. 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

  13. 2021
  14. Published

    Tau Protein Binding Modes in Alzheimer’s Disease for Cationic Luminescent Ligands

    Todarwal, Y., Gustafsson, C., Nguyen Thi Minh, N., Ertzgaard, I., Klingstedt, T., Ghetti, B., Vidal, R., König, C., Lindgren, M., Nilsson, K. P. R., Linares, M. & Norman, P., 28 Oct 2021, In: The Journal of Physical Chemistry B. 125, 42, p. 11628–11636 9 p.

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

  15. 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

  16. 2020
  17. Published

    Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL

    König, C., Krewald, V., Roemelt, M. & Rossi, M., 23 Dec 2020, In: International Journal of Quantum Chemistry. 121, 3, 2 p., e26587.

    Research output: Contribution to journal › Editorial in journal › Research

  18. Published

    Tailored multilevel approaches in vibrational structure theory: A route to quantum mechanical vibrational spectra for complex systems

    König, C., 23 Dec 2020, In: International Journal of Quantum Chemistry. 121, 3, e26375.

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

  19. Published

    Adaptive density-guided approach to double incremental potential energy surface construction

    Artiukhin, D. G., Klinting, E. L., König, C. & Christiansen, O., 21 May 2020, In: The journal of chemical physics. 152, 19, 1 p., 194105.

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

  20. Toward Accurate Theoretical Vibrational Spectra: A Case Study for Maleimide

    Klinting, E. L., Christiansen, O. & König, C., 2 Apr 2020, In: Journal of Physical Chemistry A. 124, 13, p. 2616-2627 12 p.

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

  21. 2019
  22. Published

    Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations

    Madsen, D., Christiansen, O., Norman, P. & König, C., 30 Jul 2019, In: Physical Chemistry Chemical Physics. 21, 31, p. 17410-17422 13 p.

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

  23. 2018
  24. Published

    Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations

    König, C., Skånberg, R., Hotz, I., Ynnerman, A., Norman, P. & Linares, M., 25 Mar 2018, In: Chemical communications. 54, 24, p. 3030-3033 4 p.

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

  25. Published

    Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces

    Madsen, D., Christiansen, O. & König, C., 7 Feb 2018, In: Physical Chemistry Chemical Physics. 20, 5, p. 3445-3456 12 p.

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

  26. VIA-MD: Visual Interactive Analysis of Molecular Dynamics

    Skånberg, R., König, C., Norman, P., Linares, M., Jönnsen, D., Hotz, I. & Ynnerman, A., 2018, MolVa: Workshop on Molecular Graphics and Visual Analysis of Molecular Data. p. 19-27 9 p.

    Research output: Chapter in book/report/conference proceeding › Conference contribution › Research

  27. 2016
  28. Published

    Linear-scaling generation of potential energy surfaces using a double incremental expansion

    König, C. & Christiansen, O., 14 Aug 2016, In: Journal of Chemical Physics. 145, 6, 064105.

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

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