Publikationen der AG König


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2021


Hellmers, J., & König, C. (2021). A unified and flexible formulation of molecular fragmentation schemes. The journal of chemical physics, 155(16), [164105]. doi.org/10.1063/5.0059598

König, C., Krewald, V., Roemelt, M., & Rossi, M. (2021). Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL. International Journal of Quantum Chemistry, 121(3), [e26587]. doi.org/10.1002/qua.26587

Todarwal, Y., Gustafsson, C., Nguyen Thi Minh, N., Ertzgaard, I., Klingstedt, T., Ghetti, B., Vidal, R., König, C., Lindgren, M., Nilsson, K. P. R., Linares, M., & Norman, P. (2021). Tau Protein Binding Modes in Alzheimer’s Disease for Cationic Luminescent Ligands. The Journal of Physical Chemistry B, 125(42), 11628–11636. doi.org/10.1021/acs.jpcb.1c06019


2020


Artiukhin, D. G., Klinting, E. L., König, C., & Christiansen, O. (2020). Adaptive density-guided approach to double incremental potential energy surface construction. The journal of chemical physics, 152(19), [194105]. doi.org/10.1063/5.0004686

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. doi.org/10.1021/acs.jpca.9b11915

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]. 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. 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. 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.


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