Publications by Prof. Dr. Carolin König
Showing results 21 - 30 out of 33
2016
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 Oct 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
2014
Barton D, König C, Neugebauer J. Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations. Journal of Chemical Physics. 2014 Oct 28;141(16):164115. doi: 10.1063/1.4898665
Daday C, König C, Neugebauer J, Filippi C. Wavefunction-in-Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities? CHEMPHYSCHEM. 2014 Oct 20;15(18):3892. doi: 10.1002/cphc.201402459, 10.1002/cphc.201402767
2013
Daday C, König C, Valsson O, Neugebauer J, Filippi C. State-specific embedding potentials for excitation-energy calculations. Journal of Chemical Theory and Computation. 2013. doi: 10.1021/ct400086a
König C, Schlüter N, Neugebauer J. Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation. Journal of Chemical Physics. 2013. doi: 10.1063/1.4774117
König C, Neugebauer J. Exciton coupling mechanisms analyzed with subsystem TDDFT: Direct vs pseudo exchange effects. Journal of Physical Chemistry B. 2013. doi: 10.1021/jp3105419
König C, Neugebauer J. Protein effects on the optical spectrum of the Fenna-Matthews-Olson complex from fully quantum chemical calculations. Journal of Chemical Theory and Computation. 2013. doi: 10.1021/ct301111q
2012
König C, Neugebauer J. Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems. CHEMPHYSCHEM. 2012. doi: 10.1002/cphc.201100408
