Publications by Prof. Dr. Carolin König

Showing results 1 - 10 out of 32


Nguyen TMN, König C. The role of micro-environments on computed vibrationally-resolved emission spectra: The case of oxazines. Journal of Computational Chemistry. 2024.


Hellmers JI, König C. Vibrational Embedding Theory. Journal of Chemical Physics. 2023 Sept 14;159(10):104108. Epub 2023 Sept 12. doi: 10.1063/5.0155983
Jansen M, Reinholdt P, Hedegård ED, König C. Theoretical and Numerical Comparison of Quantum- and Classical Embedding Models for Optical Spectra. The Journal of Physical Chemistry A. 2023 Jul 13;127(27):5689-5703. Epub 2023 Jul 3. doi: 10.48550/arXiv.2304.11682, 10.1021/acs.jpca.3c02540
Nguyen TMN, Begum A, Zhang J, Leira P, Todarwal Y, Linares M et al. 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. 2023 Aug 3;127(30):6628–6635. Epub 2023 Jul 21. doi: 10.1021/acs.jpcb.3c02147
Treger M, König C, Behrens P, Schneider A. Fragment-based approach for the efficient calculation of the refractive index of metal-organic frameworks. Physical Chemistry Chemical Physics. 2023;25(28):19013–19023. Epub 2023 Jun 30. doi: 10.1039/D3CP02356G


Hellmers J, Hedegård ED, König C. Fragmentation-Based Decomposition of a Metalloenzyme–Substrate Interaction: A Case Study for a Lytic Polysaccharide Monooxygenase. The Journal of Physical Chemistry B. 2022 Jul 28;126(29):5400-5412. Epub 2022 Jul 14. doi: 10.1021/acs.jpcb.2c02883
Jansen M, Nguyen TMN, Hedegård ED, König C. Quantum-derived embedding schemes for local excitations. In Bahmann H, Tremblay JC, editors, A Specialist Periodical Report : Chemical Modelling. Vol. 17. 2022. (SPR - Chemical Modelling). Epub 2022 Dec 19. doi: 10.1039/9781839169342-00024
Nguyen TMN, König C. Tailored anharmonic–harmonic vibrational profiles for fluorescent biomarkers. Physical Chemistry Chemical Physics. 2022 Jun 13;24(24):14825-14835. doi: 10.1039/d2cp01486f


Hellmers J, König C. A unified and flexible formulation of molecular fragmentation schemes. The journal of chemical physics. 2021 Oct 25;155(16):164105. doi: 10.1063/5.0059598
Todarwal Y, Gustafsson C, Nguyen Thi Minh N, Ertzgaard I, Klingstedt T, Ghetti B et al. Tau Protein Binding Modes in Alzheimer’s Disease for Cationic Luminescent Ligands. The Journal of Physical Chemistry B. 2021 Oct 28;125(42):11628–11636. Epub 2021 Oct 13. doi: 10.1021/acs.jpcb.1c06019