Publications of the König Group

Showing results 11 - 20 out of 31

2020


Klinting, E. L., Christiansen, O., & König, C. (2020). Toward Accurate Theoretical Vibrational Spectra: A Case Study for Maleimide. Journal of Physical Chemistry A, 124(13), 2616-2627. https://doi.org/10.1021/acs.jpca.9b11915
König, C., Krewald, V., Roemelt, M., & Rossi, M. (2020). Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL. International Journal of Quantum Chemistry, 121(3), [e26587]. https://doi.org/10.1002/qua.26587
König, C. (2020). Tailored multilevel approaches in vibrational structure theory: A route to quantum mechanical vibrational spectra for complex systems. International Journal of Quantum Chemistry, 121(3), [e26375]. https://doi.org/10.1002/qua.26375

2019


Madsen, D., Christiansen, O., Norman, P., & König, C. (2019). Vibrationally resolved emission spectra of luminescent conjugated oligothiophenes from anharmonic calculations. Physical Chemistry Chemical Physics, 21(31), 17410-17422. https://doi.org/10.1039/c9cp03039e

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. https://doi.org/10.48550/arXiv.1808.07552, https://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. https://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. In MolVa: Workshop on Molecular Graphics and Visual Analysis of Molecular Data (pp. 19-27) https://doi.org/10.2312/molva.20181102

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]. https://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]. 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