Zeige Ergebnisse 21 - 30 von 33
2016
König, C., & Christiansen, O. (2016). Linear-scaling generation of potential energy surfaces using a double incremental expansion. Journal of Chemical Physics, 145(6), Artikel 064105. https://doi.org/10.1063/1.4960189
2015
Klinting, E. L., König, C., & Christiansen, O. (2015). Hybrid Optimized and Localized Vibrational Coordinates. Journal of Physical Chemistry A, 119(44), 11007-11021. https://doi.org/10.1021/acs.jpca.5b08496
König, C., & Christiansen, O. (2015). Automatic determination of important mode-mode correlations in many-mode vibrational wave functions. Journal of Chemical Physics, 142(14), Artikel 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), Artikel 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
