article published Marcella Iannuzzi author Jan Wilhelm author Frederick Stein author Augustin Bussy author Hossam Elgabarty author Dorothea Golze author Anna-Sophia Hehn author Maximilian Graml author Stepan Marek author Beliz Sertcan Gökmen author Christoph Schran author Harald Forbert author Rustam Z. Khaliullin author Anton Kozhevnikov author Mathieu Taillefumier author Rocco Meli author Vladimir V. Rybkin author Martin Brehm author 100167 Robert Schade author 759630000-0002-6268-5397 Ole Schütt author Johann V. Pototschnig author Hossein Mirhosseini author Andreas Knüpfer author Dominik Marx author Matthias Krack author Jürg Hutter author Thomas D. Kühne author 27 department Computing Resources Provided by the Paderborn Center for Parallel Computing project American Chemical Society (ACS)2026 eng 1520-6106 1520-520710.1021/acs.jpcb.5c05851 13041237-1310 Iannuzzi M, Wilhelm J, Stein F, et al. The CP2K Program Package Made Simple. <i>The Journal of Physical Chemistry B</i>. 2026;130(4):1237-1310. doi:<a href="https://doi.org/10.1021/acs.jpcb.5c05851">10.1021/acs.jpcb.5c05851</a> @article{Iannuzzi_Wilhelm_Stein_Bussy_Elgabarty_Golze_Hehn_Graml_Marek_Gökmen_et al._2026, title={The CP2K Program Package Made Simple}, volume={130}, DOI={<a href="https://doi.org/10.1021/acs.jpcb.5c05851">10.1021/acs.jpcb.5c05851</a>}, number={4}, journal={The Journal of Physical Chemistry B}, publisher={American Chemical Society (ACS)}, author={Iannuzzi, Marcella and Wilhelm, Jan and Stein, Frederick and Bussy, Augustin and Elgabarty, Hossam and Golze, Dorothea and Hehn, Anna-Sophia and Graml, Maximilian and Marek, Stepan and Gökmen, Beliz Sertcan and et al.}, year={2026}, pages={1237–1310} } Iannuzzi, Marcella, et al. “The CP2K Program Package Made Simple.” <i>The Journal of Physical Chemistry B</i>, vol. 130, no. 4, American Chemical Society (ACS), 2026, pp. 1237–310, doi:<a href="https://doi.org/10.1021/acs.jpcb.5c05851">10.1021/acs.jpcb.5c05851</a>. M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A.-S. Hehn, M. Graml, S. Marek, B.S. Gökmen, C. Schran, H. Forbert, R.Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V.V. Rybkin, M. Brehm, R. Schade, O. Schütt, J.V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T.D. Kühne, The Journal of Physical Chemistry B 130 (2026) 1237–1310. Iannuzzi, Marcella, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam Elgabarty, Dorothea Golze, Anna-Sophia Hehn, et al. “The CP2K Program Package Made Simple.” <i>The Journal of Physical Chemistry B</i> 130, no. 4 (2026): 1237–1310. <a href="https://doi.org/10.1021/acs.jpcb.5c05851">https://doi.org/10.1021/acs.jpcb.5c05851</a>. Iannuzzi, M., Wilhelm, J., Stein, F., Bussy, A., Elgabarty, H., Golze, D., Hehn, A.-S., Graml, M., Marek, S., Gökmen, B. S., Schran, C., Forbert, H., Khaliullin, R. Z., Kozhevnikov, A., Taillefumier, M., Meli, R., Rybkin, V. V., Brehm, M., Schade, R., … Kühne, T. D. (2026). The CP2K Program Package Made Simple. <i>The Journal of Physical Chemistry B</i>, <i>130</i>(4), 1237–1310. <a href="https://doi.org/10.1021/acs.jpcb.5c05851">https://doi.org/10.1021/acs.jpcb.5c05851</a> M. Iannuzzi <i>et al.</i>, “The CP2K Program Package Made Simple,” <i>The Journal of Physical Chemistry B</i>, vol. 130, no. 4, pp. 1237–1310, 2026, doi: <a href="https://doi.org/10.1021/acs.jpcb.5c05851">10.1021/acs.jpcb.5c05851</a>. 656292026-05-16T14:03:25Z2026-05-16T14:04:23Z