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2024
Hellmers, J. I., Czember, P., & König, C. (2024). Tailored anharmonic potential energy surfaces for infrared signatures. Physical Chemistry Chemical Physics, 26(48), 29732–29748. Vorabveröffentlichung online. https://doi.org/10.1039/d4cp02916j
Nguyen Thi Minh, N., & König, C. (2024). The role of microenvironments on computed vibrationally-resolved emission spectra: The case of oxazines. Journal of computational chemistry, 45(26), 2232-2241. https://doi.org/10.1002/jcc.27385
2023
Hellmers, J. I., & König, C. (2023). Vibrational Embedding Theory. Journal of Chemical Physics, 159(10), Artikel 104108. https://doi.org/10.1063/5.0155983
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. https://doi.org/10.48550/arXiv.2304.11682, https://doi.org/10.1021/acs.jpca.3c02540
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. https://doi.org/10.1021/acs.jpcb.3c02147
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. https://doi.org/10.1039/D3CP02356G
2022
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. https://doi.org/10.1021/acs.jpcb.2c02883
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 (Hrsg.), A Specialist Periodical Report : Chemical Modelling (Band 17). (SPR - Chemical Modelling; Band 17). https://doi.org/10.1039/9781839169342-00024
Nguyen, T. M. N., & König, C. (2022). Tailored anharmonic–harmonic vibrational profiles for fluorescent biomarkers. Physical Chemistry Chemical Physics, 24(24), 14825-14835. https://doi.org/10.1039/d2cp01486f
2021
Hellmers, J., & König, C. (2021). A unified and flexible formulation of molecular fragmentation schemes. The journal of chemical physics, 155(16), Artikel 164105. https://doi.org/10.1063/5.0059598
