Publikationen der AG König


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2022


Hellmers, J., Hedegård, E. D., & König, C. (2022). Fragmentation-Based Decomposition of a Metalloenzyme–Substrate Interaction: A Case Study for a Lytic Polysaccharide Monooxygenase. The Journal of Physical Chemistry B, 126(29), 5400-5412.

doi.org/10.1021/acs.jpcb.2c02883

Jansen, M., Nguyen, T. M. N., Hedegård, E. D., & König, C. (Angenommen/Im Druck). Quantum-derived embedding schemes for local excitations. in H. Bahmann, & J. C. Tremblay (Hrsg.), SPR Chemical Modelling (Band 17)

Nguyen, T. M. N., & König, C. (2022). Tailored anharmonic–harmonic vibrational profiles for fluorescent biomarkers. Physical Chemistry Chemical Physics, 24(24), 14825-14835.

doi.org/10.1039/d2cp01486f


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

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., 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].

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].

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


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