Publikationsliste Prof. Dr. Carolin König
2026
Kizakis MGK, Treger M, Dräger G, König C, Heretsch P. Navigating the Landscape of Cycloartanyl Cations: Synthesis of Fortunefuroic Acid I, Parkeol, 25,26,27-Trinor-3α-hydroxy-17,13-friedolanosta-8,12-dien-23-one, and Spirochensilide A. Journal of the American Chemical Society. 2026 Apr 8;148(13):13912-13920. Epub 2026 Mär 26. doi: 10.1021/jacs.5c22292
Rüther K, Bunge K, Hilmer LM, Hellmers JI, König C. Comprehensive Comparison of Molecular Fragmentation Schemes for Proteins. Journal of Chemical Theory and Computation. 2026 Apr 14;22(7):3282-3304. Epub 2026 Mär 21. doi: 10.1021/acs.jctc.5c01949
2025
Dahlke M, Krysiak Y, Treger M, König C, Polarz S. Accessing Multiple Phases via Thermodynamic or Kinetic Pathways: The Impact of Bivalent Ferrocene Spacers on 2D Hybrid Perovskite Formation. ACS Applied Materials & Interfaces. 2025 Nov 5;17(44):60997-61006. Epub 2025 Okt 24. doi: 10.1021/acsami.5c14485
Denda NM, Rohloff E, Kurth F, Zhao L, Johannes HH, König C et al. Molecular Dynamics Simulations of Electric Field Poled Poly(methyl methacrylate) Doped with Tricyanopyrroline Chromophores. Journal of Physical Chemistry. 2025 Aug 7;129(31):8015-8027. Epub 2025 Jul 25. doi: 10.1021/acs.jpcb.5c02832
König C. Toward Reliable Computation of Vibrational Signatures of Complex Molecular Systems. Nachrichten aus der Chemie. 2025 Apr 30;73(5):73-76. doi: 10.1002/nadc.20254148935
Olsen L, König C, Christiansen O. A Subsystem Perspective on Vibrational Coupled Cluster Response Theory. The Journal of Physical Chemistry A. 2025 Sep 18;129(37):8699–8713. Epub 2025 Sep 8. doi: 10.1021/acs.jpca.5c03752
2024
Hellmers JI, Czember P, König C. Tailored anharmonic potential energy surfaces for infrared signatures. Physical Chemistry Chemical Physics. 2024 Dez 28;26(48):29732–29748. Epub 2024 Nov 25. doi: 10.1039/d4cp02916j
Nguyen Thi Minh N, König C. The role of microenvironments on computed vibrationally-resolved emission spectra: The case of oxazines. Journal of computational chemistry. 2024 Aug 8;45(26):2232-2241. doi: 10.1002/jcc.27385
2023
Hellmers JI, König C. Vibrational Embedding Theory. Journal of Chemical Physics. 2023 Sep 14;159(10):104108. Epub 2023 Sep 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
