Publications of the König Group

Showing results 21 - 30 out of 31

2015


König, C., & Christiansen, O. (2015). Automatic determination of important mode-mode correlations in many-mode vibrational wave functions. Journal of Chemical Physics, 142(14), [144115]. https://doi.org/10.1063/1.4916518

2014


Barton, D., König, C., & Neugebauer, J. (2014). Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations. Journal of Chemical Physics, 141(16), [164115]. https://doi.org/10.1063/1.4898665
Daday, C., König, C., Neugebauer, J., & Filippi, C. (2014). Wavefunction-in-Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities? CHEMPHYSCHEM, 15(18), 3892. https://doi.org/10.1002/cphc.201402459, https://doi.org/10.1002/cphc.201402767

2013


Daday, C., König, C., Valsson, O., Neugebauer, J., & Filippi, C. (2013). State-specific embedding potentials for excitation-energy calculations. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct400086a
König, C., Schlüter, N., & Neugebauer, J. (2013). Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation. Journal of Chemical Physics. https://doi.org/10.1063/1.4774117
König, C., & Neugebauer, J. (2013). Exciton coupling mechanisms analyzed with subsystem TDDFT: Direct vs pseudo exchange effects. Journal of Physical Chemistry B. https://doi.org/10.1021/jp3105419
König, C., & Neugebauer, J. (2013). Protein effects on the optical spectrum of the Fenna-Matthews-Olson complex from fully quantum chemical calculations. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct301111q

2012


König, C., & Neugebauer, J. (2012). Quantum chemical description of absorption properties and excited-state processes in photosynthetic systems. CHEMPHYSCHEM. https://doi.org/10.1002/cphc.201100408

2011


König, C., & Neugebauer, J. (2011). First-principles calculation of electronic spectra of light-harvesting complex II. Physical Chemistry Chemical Physics. https://doi.org/10.1039/c0cp02808h

2010


Roquette, P., König, C., Hübner, O., Wagner, A., Kaifer, E., Enders, M., & Himmel, H-J. (2010). Mono- and dinuclear Ni<sup>II</sup> and Co<sup>II</sup> complexes that feature chelating guanidine ligands: Structural characteristics and molecular magnetism. European Journal of Inorganic Chemistry. https://doi.org/10.1002/ejic.201000315