Loading [MathJax]/extensions/tex2jax.js
Profile information

Prof. Dr.  Carolin König

https://orcid.org/0000-0001-8931-4337
1 - 33 out of 33Page size: 80
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. 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

  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. External

    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. External

    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. External

    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

  29. Published

    FALCON: A method for flexible adaptation of local coordinates of nuclei

    König, C., Hansen, M. B., Godtliebsen, I. H. & Christiansen, O., 21 Feb 2016, In: Journal of Chemical Physics. 144, 7, 074108.

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

  30. 2015

  31. Published

    Hybrid Optimized and Localized Vibrational Coordinates

    Klinting, E. L., König, C. & Christiansen, O., 8 Oct 2015, In: Journal of Physical Chemistry A. 119, 44, p. 11007-11021 15 p.

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

  32. Published

    Automatic determination of important mode-mode correlations in many-mode vibrational wave functions

    König, C. & Christiansen, O., 14 Apr 2015, In: Journal of Chemical Physics. 142, 14, 144115.

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

  33. 2014

  34. Published

    Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations

    Barton, D., König, C. & Neugebauer, J., 28 Oct 2014, In: Journal of Chemical Physics. 141, 16, 164115.

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

  35. Published

    Wavefunction-in-Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

    Daday, C., König, C., Neugebauer, J. & Filippi, C., 20 Oct 2014, In: CHEMPHYSCHEM. 15, 18, p. 3892 1 p.

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

  36. 2013

  37. Published

    Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation

    König, C., Schlüter, N. & Neugebauer, J., 2013, In: Journal of Chemical Physics.

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

  38. Published

    Exciton coupling mechanisms analyzed with subsystem TDDFT: Direct vs pseudo exchange effects

    König, C. & Neugebauer, J., 2013, In: Journal of Physical Chemistry B.

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

  39. Published

    Protein effects on the optical spectrum of the Fenna-Matthews-Olson complex from fully quantum chemical calculations

    König, C. & Neugebauer, J., 2013, In: Journal of Chemical Theory and Computation.

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

  40. Published

    State-specific embedding potentials for excitation-energy calculations

    Daday, C., König, C., Valsson, O., Neugebauer, J. & Filippi, C., 2013, In: Journal of Chemical Theory and Computation.

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

  41. 2012

  42. Published

    Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems

    König, C. & Neugebauer, J., 2012, In: CHEMPHYSCHEM.

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

  43. 2011

  44. Published

    First-principles calculation of electronic spectra of light-harvesting complex II

    König, C. & Neugebauer, J., 2011, In: Physical Chemistry Chemical Physics.

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

  45. 2010

  46. Published

    Mono- and dinuclear Ni<sup>II</sup> and Co<sup>II</sup> complexes that feature chelating guanidine ligands: Structural characteristics and molecular magnetism

    Roquette, P., König, C., Hübner, O., Wagner, A., Kaifer, E., Enders, M. & Himmel, H., 2010, In: European Journal of Inorganic Chemistry.

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

  47. Published

    Syntheses of the first coordination compounds of the new strong molecular electron donor and double proton sponge l,4,5,8-tetrakis(tetramethylguanidino) naphthalene

    Vitske, V., König, C., Hübner, O., Kaifer, E. & Himmel, H., 2010, In: European Journal of Inorganic Chemistry.

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