Publications of the König Group

Showing results 1 - 10 out of 32


Nguyen, T. M. N., & König, C. (Accepted/in press). The role of micro-environments on computed vibrationally-resolved emission spectra: The case of oxazines. Journal of Computational Chemistry.


Hellmers, J. I., & König, C. (2023). Vibrational Embedding Theory. Journal of Chemical Physics, 159(10), Article 104108.
Jansen, M., Reinholdt, P., Hedegård, E. D., & König, C. (2023). Theoretical and Numerical Comparison of Quantum- and Classical Embedding Models for Optical Spectra. The Journal of Physical Chemistry A, 127(27), 5689-5703.,
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. (2023). Binding of a Pyrene-based Fluorescent Amyloid Ligand to Transthyretin: A Combined Crystallographic and Molecular Dynamics Study. The Journal of Physical Chemistry Part B: Biophysics, Biomaterials, Liquids, Soft Matter, 127(30), 6628–6635.
Treger, M., König, C., Behrens, P., & Schneider, A. (2023). Fragment-based approach for the efficient calculation of the refractive index of metal-organic frameworks. Physical Chemistry Chemical Physics, 25(28), 19013–19023.


Hellmers, J., Hedegård, E. D., & König, C. (2022). Fragmentation-Based Decomposition of a Metalloenzyme–Substrate Interaction: A Case Study for a Lytic Polysaccharide Monooxygenase. The Journal of Physical Chemistry B, 126(29), 5400-5412.
Jansen, M., Nguyen, T. M. N., Hedegård, E. D., & König, C. (2022). Quantum-derived embedding schemes for local excitations. In H. Bahmann, & J. C. Tremblay (Eds.), A Specialist Periodical Report : Chemical Modelling (Vol. 17). (SPR - Chemical Modelling; Vol. 17).
Nguyen, T. M. N., & König, C. (2022). Tailored anharmonic–harmonic vibrational profiles for fluorescent biomarkers. Physical Chemistry Chemical Physics, 24(24), 14825-14835.


Hellmers, J., & König, C. (2021). A unified and flexible formulation of molecular fragmentation schemes. The journal of chemical physics, 155(16), Article 164105.
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. (2021). Tau Protein Binding Modes in Alzheimer’s Disease for Cationic Luminescent Ligands. The Journal of Physical Chemistry B, 125(42), 11628–11636.