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Salem, M. Alaraby, and Thomas D. Kühne. “Insight from Energy Decomposition Analysis on a Hydrogen-Bond-Mediated Mechanism for on-Water Catalysis.”10.1080/00268976.2020.1797920__Molecular Physics, 2020, pp. 1–6, doi:10.1080/00268976.2020.1797920.

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Kühne, Thomas D., et al. “CK: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”10.1063/5.0007045__The Journal of Chemical Physics, vol. 152, no. 19, AIP Publishing, 2020, p. 194103, doi:10.1063/5.0007045.

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Schöppe, Philipp, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.”https://doi.org/10.1016/j.nanoen.2020.104622__Nano Energy, vol. 71, 2020, p. 104622, doi:https://doi.org/10.1016/j.nanoen.2020.104622.

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Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK.”10.1109/SC41405.2020.00084__Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084.

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Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.”10.1103/physrevb.100.155103__Physical Review B, vol. 100, 2019, pp. 155103–05, doi:10.1103/physrevb.100.155103.

Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.”10.1021/acs.jpcc.9b08781__The Journal of Physical Chemistry C, vol. 124, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.

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Azadi,10.1063/1.4976836__Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.”10.1063/1.4976836__The Journal of Chemical Physics, vol. 146, no. 8, 2017, p. 084503, doi:10.1063/1.4976836.

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Richters, Dorothee. “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys., vol. 140, 34109, 2014.

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