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AG Computational Chemistry

Organisational unit: Research Group

1 - 9 out of 9Page size: 20
Order:

Publications

  1. 2024

  2. 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

  3. 2023

  4. 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

  5. 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

  6. 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

  7. Published

    Modeling of metal-organic frameworks for optical applications

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

    Research output: Thesis › Doctoral thesis

  8. 2022

  9. 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

  10. 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

  11. 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

  12. 2021

  13. 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