Publikationsliste Prof. Dr. Carolin König
Zeige Ergebnisse 11 - 20 von 32
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
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. 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
