Publikationsliste Prof. Dr. Carolin König
2020
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
2018
König C, Skånberg R, Hotz I, Ynnerman A, Norman P, Linares M. Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations. Chemical communications. 2018 Mär 25;54(24):3030-3033. Epub 2018 Mär 1. doi: 10.48550/arXiv.1808.07552, 10.1039/c8cc00105g
Madsen D, Christiansen O, König C. Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces. Physical Chemistry Chemical Physics. 2018 Feb 7;20(5):3445-3456. Epub 2018 Jan 2. doi: 10.1039/c7cp07190f
Skånberg R, König C, Norman P, Linares M, Jönnsen D, Hotz I et al. VIA-MD: Visual Interactive Analysis of Molecular Dynamics. in MolVa: Workshop on Molecular Graphics and Visual Analysis of Molecular Data. 2018. S. 19-27 doi: 10.2312/molva.20181102
2016
König C, Hansen MB, Godtliebsen IH, Christiansen O. FALCON: A method for flexible adaptation of local coordinates of nuclei. Journal of Chemical Physics. 2016 Feb 21;144(7):074108. doi: 10.1063/1.4941846
König C, Christiansen O. Linear-scaling generation of potential energy surfaces using a double incremental expansion. Journal of Chemical Physics. 2016 Aug 14;145(6):064105. doi: 10.1063/1.4960189
2015
Klinting EL, König C, Christiansen O. Hybrid Optimized and Localized Vibrational Coordinates. Journal of Physical Chemistry A. 2015 Okt 8;119(44):11007-11021. doi: 10.1021/acs.jpca.5b08496
König C, Christiansen O. Automatic determination of important mode-mode correlations in many-mode vibrational wave functions. Journal of Chemical Physics. 2015 Apr 14;142(14):144115. doi: 10.1063/1.4916518
