Publikationsliste Prof. Dr. Carolin König
Zeige Ergebnisse 11 - 20 von 37
2022
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, Hrsg., A Specialist Periodical Report : Chemical Modelling. Band 17. 2022. (SPR - Chemical Modelling). Epub 2022 Dez 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
2021
Hellmers J, König C. A unified and flexible formulation of molecular fragmentation schemes. The journal of chemical physics. 2021 Okt 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 Okt 28;125(42):11628–11636. Epub 2021 Okt 13. doi: 10.1021/acs.jpcb.1c06019
2020
Artiukhin DG, Klinting EL, König C, Christiansen O. Adaptive density-guided approach to double incremental potential energy surface construction. The journal of chemical physics. 2020 Mai 21;152(19):194105. Epub 2020 Mai 19. doi: 10.1063/5.0004686
Klinting EL, Christiansen O, König C. Toward Accurate Theoretical Vibrational Spectra: A Case Study for Maleimide. Journal of Physical Chemistry A. 2020 Apr 2;124(13):2616-2627. Epub 2020 Mär 3. doi: 10.1021/acs.jpca.9b11915
König C, Krewald V, Roemelt M, Rossi M. Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL. International Journal of Quantum Chemistry. 2020 Dez 23;121(3):e26587. doi: 10.1002/qua.26587
König C. Tailored multilevel approaches in vibrational structure theory: A route to quantum mechanical vibrational spectra for complex systems. International Journal of Quantum Chemistry. 2020 Dez 23;121(3):e26375. doi: 10.1002/qua.26375
2019
Madsen D, Christiansen O, Norman P, König C. Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations. Physical Chemistry Chemical Physics. 2019 Jul 30;21(31):17410-17422. doi: 10.1039/c9cp03039e
Zeige Ergebnisse 11 - 20 von 37
