---
_id: '65629'
author:
- first_name: Marcella
  full_name: Iannuzzi, Marcella
  last_name: Iannuzzi
- first_name: Jan
  full_name: Wilhelm, Jan
  last_name: Wilhelm
- first_name: Frederick
  full_name: Stein, Frederick
  last_name: Stein
- first_name: Augustin
  full_name: Bussy, Augustin
  last_name: Bussy
- first_name: Hossam
  full_name: Elgabarty, Hossam
  last_name: Elgabarty
- first_name: Dorothea
  full_name: Golze, Dorothea
  last_name: Golze
- first_name: Anna-Sophia
  full_name: Hehn, Anna-Sophia
  last_name: Hehn
- first_name: Maximilian
  full_name: Graml, Maximilian
  last_name: Graml
- first_name: Stepan
  full_name: Marek, Stepan
  last_name: Marek
- first_name: Beliz Sertcan
  full_name: Gökmen, Beliz Sertcan
  last_name: Gökmen
- first_name: Christoph
  full_name: Schran, Christoph
  last_name: Schran
- first_name: Harald
  full_name: Forbert, Harald
  last_name: Forbert
- first_name: Rustam Z.
  full_name: Khaliullin, Rustam Z.
  last_name: Khaliullin
- first_name: Anton
  full_name: Kozhevnikov, Anton
  last_name: Kozhevnikov
- first_name: Mathieu
  full_name: Taillefumier, Mathieu
  last_name: Taillefumier
- first_name: Rocco
  full_name: Meli, Rocco
  last_name: Meli
- first_name: Vladimir V.
  full_name: Rybkin, Vladimir V.
  last_name: Rybkin
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-5397
- first_name: Ole
  full_name: Schütt, Ole
  last_name: Schütt
- first_name: Johann V.
  full_name: Pototschnig, Johann V.
  last_name: Pototschnig
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  last_name: Mirhosseini
- first_name: Andreas
  full_name: Knüpfer, Andreas
  last_name: Knüpfer
- first_name: Dominik
  full_name: Marx, Dominik
  last_name: Marx
- first_name: Matthias
  full_name: Krack, Matthias
  last_name: Krack
- first_name: Jürg
  full_name: Hutter, Jürg
  last_name: Hutter
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
citation:
  ama: 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>
  apa: 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>
  bibtex: '@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} }'
  chicago: '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>.'
  ieee: '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>.'
  mla: 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>.
  short: 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.
date_created: 2026-05-16T14:03:25Z
date_updated: 2026-05-16T14:04:23Z
department:
- _id: '27'
doi: 10.1021/acs.jpcb.5c05851
intvolume: '       130'
issue: '4'
language:
- iso: eng
page: 1237-1310
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry B
publication_identifier:
  issn:
  - 1520-6106
  - 1520-5207
publication_status: published
publisher: American Chemical Society (ACS)
status: public
title: The CP2K Program Package Made Simple
type: journal_article
user_id: '75963'
volume: 130
year: '2026'
...