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Collect. Czech. Chem. Commun. 1998, 63, 1202-1212
https://doi.org/10.1135/cccc19981202

Reliability of DFT Methods for Description of Cu Sites and Their Interaction with NO in Zeolites

Dana Nachtigallováa, Markéta Davidováb and Petr Nachtigalla

a J. Heyrovský Institute of the Academy of Sciences of the Czech Republic, 182 23 Prague 8,Czech Republic
b Department of Chemical Technology, University of Pardubice, 532 10 Pardubice, Czech Republic

Crossref Cited-by Linking

  • Dawoud Jamal N., Hassouneh Taghreed S.: A density functional theory study of the Cu+·(NO) n complexes (n = 1–2). Monatsh Chem 2014, 145, 241. <https://doi.org/10.1007/s00706-013-1081-9>
  • Uzunova Ellie L., Göltl Florian, Kresse Georg, Hafner Jürgen: Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu−SAPO-34 and Co−SAPO-34: A Periodic DFT Study. J. Phys. Chem. C 2009, 113, 5274. <https://doi.org/10.1021/jp809927k>
  • Davidová Markéta, Nachtigallová Dana, Nachtigall Petr, Sauer Joachim: Nature of the Cu+−NO Bond in the Gas Phase and at Different Types of Cu+ Sites in Zeolite Catalysts. J. Phys. Chem. B 2004, 108, 13674. <https://doi.org/10.1021/jp0478007>
  • Koszinowski Konrad, Schröder Detlef, Schwarz Helmut, Holthausen Max C., Sauer Joachim, Koizumi Hideya, Armentrout P. B.: Bond Dissociation Energies and Structures of CuNO+ and Cu(NO)2+. Inorg. Chem. 2002, 41, 5882. <https://doi.org/10.1021/ic020315a>