Publications of the König Group


Showing entries 11 - 20 out of 27

2018


König, C., Skånberg, R., Hotz, I., Ynnerman, A., Norman, P., & Linares, M. (2018). Binding sites for luminescent amyloid biomarkers from non-biased molecular dynamics simulations. Chemical communications, 54(24), 3030-3033.

doi.org/10.1039/c8cc00105g

Madsen, D., Christiansen, O., & König, C. (2018). Anharmonic vibrational spectra from double incremental potential energy and dipole surfaces. Physical Chemistry Chemical Physics, 20(5), 3445-3456.

doi.org/10.1039/c7cp07190f

Skånberg, R., König, C., Norman, P., Linares, M., Jönnsen, D., Hotz, I., & Ynnerman, A. (2018). VIA-MD: Visual Interactive Analysis of Molecular Dynamics. MolVa 2018 Workshop on Molecular Graphics and Visual Analysis of Molecular Data.


2016


König, C., Hansen, M. B., Godtliebsen, I. H., & Christiansen, O. (2016). FALCON: A method for flexible adaptation of local coordinates of nuclei. Journal of Chemical Physics, 144(7), [074108].

doi.org/10.1063/1.4941846

König, C., & Christiansen, O. (2016). Linear-scaling generation of potential energy surfaces using a double incremental expansion. Journal of Chemical Physics, 145(6), [064105].

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.

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), [144115].

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].

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.

doi.org/10.1002/cphc.201402459

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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.

doi.org/10.1021/ct400086a


Showing entries 11 - 20 out of 27