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Dundar E, Chanut N, Formalik F, et al. Modeling of adsorption of CO. J Mol Model. 2017;23(4):101doi: 10.1007/s00894-017-3281-4.
Dundar, E., Chanut, N., Formalik, F., Boulet, P., Llewellyn, P. L., & Kuchta, B. (2017). Modeling of adsorption of CO. Journal of molecular modeling, 23(4), 101. https://doi.org/10.1007/s00894-017-3281-4
Dundar, Ege, et al. "Modeling of adsorption of CO." Journal of molecular modeling vol. 23,4 (2017): 101. doi: https://doi.org/10.1007/s00894-017-3281-4
Dundar E, Chanut N, Formalik F, Boulet P, Llewellyn PL, Kuchta B. Modeling of adsorption of CO. J Mol Model. 2017 Apr;23(4):101. doi: 10.1007/s00894-017-3281-4. Epub 2017 Mar 02. PMID: 28255857.
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J Mol Model. 2017 Apr;23(4):101. doi: 10.1007/s00894-017-3281-4. Epub 2017 Mar 02.

Modeling of adsorption of CO.

Journal of molecular modeling

Ege Dundar, Nicolas Chanut, Filip Formalik, Pascal Boulet, Philip L Llewellyn, Bogdan Kuchta

Affiliations

  1. Laboratoire MADIREL, Aix-Marseille University, CNRS UMR 7246, 13396, Marseille, France.
  2. Group of Bioprocess and Biomedical Engineering, Wroclaw University of Science and Technology, 50-370, Wroclaw, Poland.
  3. Laboratoire MADIREL, Aix-Marseille University, CNRS UMR 7246, 13396, Marseille, France. [email protected].
  4. Group of Bioprocess and Biomedical Engineering, Wroclaw University of Science and Technology, 50-370, Wroclaw, Poland. [email protected].

PMID: 28255857 DOI: 10.1007/s00894-017-3281-4

Abstract

Molecular simulations were performed to predict CO

Keywords: Adsorption; Force field; GCMC; Gibbs ensemble; Lennard-Jones; Metal-organic frameworks

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