Zeige Ergebnisse 1 - 10 von 37
2025
Dahlke, M., Krysiak, Y., Treger, M., König, C., & Polarz, S. (2025). Accessing Multiple Phases via Thermodynamic or Kinetic Pathways: The Impact of Bivalent Ferrocene Spacers on 2D Hybrid Perovskite Formation. ACS Applied Materials & Interfaces, 17(44), 60997-61006. https://doi.org/10.1021/acsami.5c14485
Denda, N. M., Rohloff, E., Kurth, F., Zhao, L., Johannes, H.-H., König, C., Kowalsky, W., Behrens, P., & Schneider, A. (2025). Molecular Dynamics Simulations of Electric Field Poled Poly(methyl methacrylate) Doped with Tricyanopyrroline Chromophores. Journal of Physical Chemistry, 129(31), 8015-8027. https://doi.org/10.1021/acs.jpcb.5c02832
König, C. (2025). Toward Reliable Computation of Vibrational Signatures of Complex Molecular Systems. Nachrichten aus der Chemie, 73(5), 73-76. https://doi.org/10.1002/nadc.20254148935
Olsen, L., König, C., & Christiansen, O. (2025). A Subsystem Perspective on Vibrational Coupled Cluster Response Theory. The Journal of Physical Chemistry A, 129(37), 8699–8713. https://doi.org/10.1021/acs.jpca.5c03752
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. 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
Zeige Ergebnisse 1 - 10 von 37
