Publications
- R. Skånberg, C. König, P. Norman, M. Linares, D. Jönsson, I. Hotz & A. Ynnerman, VIA-MD: Visual Interactive Analysis of Molecular Dynamics, accepted for publication in MolVa 2018 Workshop on Molecular Graphics ans Visual Analysis of Molecular Data (2018).
- C König, R Skånberg, I Hotz, A Ynnerman, P Norman, and M Linares, Binding Sites for Luminescent Amyloid Biomarkers from non-Biased Molecular Dynamics Simulations, Chem. Commun., 54, 3030-3033 (2018).
- D. Madsen, O. Christiansen, and C. König, Anharmonic Vibrational Spectra from Double Incremental Potential Energy and Dipole Surfaces, Phys. Chem. Chem. Phys., 20,3445-3456 (2018).
- C. König and O. Christiansen, Linear-Scaling Generation of Potential Energy Surfaces Using a Double Incremental Expansion, J. Chem. Phys., 145, 064105 (2016).
- C. König, M.B. Hansen, I.H. Godtliebsen, and O. Christiansen, FALCON: A Method for Flexible Adaptation of Local Coordinates of Nuclei, J. Chem. Phys., 144, 074108 (2016).
- E.L. Klinting, C. König, and O. Christiansen, Hybrid Optimized and Localized Vibrational Coordinates, J. Phys. Chem. A, 119, 11007-11021 (2015).
- C. König, and O. Christiansen, Automatic Determination of Important Mode-Mode Correlations in Many-Mode Vibrational Wave Functions, J. Chem. Phys., 142, 144115 (2015).
- D. Barton, C. König, and J. Neugebauer, Vibronic-Structure Tracking: A Shortcut for Vibrationally Resolved UV/Vis-Spectra Calculations, J. Chem. Phys., 141, 164115 (2014).
- C. Daday, C. König, J. Neugebauer, and C. Filippi, Wavefunction-in-Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?, ChemPhysChem, 15, 3205-3217 (2014).
- C. König, Subsystem-Based Quantum Chemistry for Photosynthetic Light-Harvesting, Ph.D thesis Westfälische Wilhelms-Universität Münster, Germany (2013).
- C. Daday, C. König, O. Valsson, J. Neugebauer, and C. Filippi, State-Specific Embedding Potentials for Excitation-Energy Calculations, J. Chem. Theory Comput., 9, 2355-2367 (2013).
- C König and J. Neugebauer, Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects, J. Phys. Chem. B, 117, 3480-3487 (2013).
- C König and J. Neugebauer, Protein Effects on the Optical Spectrum of the Fenna-Matthews-Olson Complex from Fully Quantum Chemical Calculations, J. Chem. Theory Comput., 9, 1808-1820 (2013).
- C. König, N. Schlüter, and J. Neugebauer, Direct Determination of Exciton Couplings from Subsystem Time-Dependent Density-Functional Theory within the Tamm-Dancoff Approximation, J. Chem. Phys., 138, 034104 (2013).
- C. König and J. Neugebauer, Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems, ChemPhysChem, 13, 386-425 (2012).
- C. König and J. Neugebauer, First-Principles Calculation of Electronic Spectra of Light-Harvesting Complex II, Phys. Chem. Chem. Phys., 13, 10475-10490 (2011).
- P. Roquette, C. König, O. Hübner, A. Wagner, E. Kaifer, M. Enders, and H.-J. Himmel, Mono- and Dinuclear NiII and CoII Complexes that Feature Chelating Guanidine Ligands: Structural Characteristics and Molecular Magnetism, Eur. J. Inorg. Chem., 4770-4782 (2010).
- Vitske, C. König, E. Kaifer, O. Hübner, and H.-J. Himmel, Syntheses of the First Coordination Compounds of the New Strong Molecular Electron Donor and Double Proton Sponge 1,4,5,8-Tetrakis(tetramethylguanidino)naphtalene, Eur. J. Inorg. Chem., 115-126 (2010).