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Volumn 271, Issue 5254, 1996, Pages 1395-1397

Understanding the catalytic behavior of zeolites: A first-principles study of the adsorption of methanol

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EID: 0000263288     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.271.5254.1395     Document Type: Article
Times cited : (152)

References (21)
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    • Mirth, G.1    Lercher, J.A.2
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    • P. Hohenberg and W Kohn, Phys. Rev 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).
    • (1964) Phys. Rev , vol.136
    • Hohenberg, P.1    Kohn, W.2
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    • P. Hohenberg and W Kohn, Phys. Rev 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).
    • (1965) Phys. Rev , vol.140
    • Kohn, W.1    Sham, L.J.2
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    • P. Zeische and H Eschrig, Eds Akademie Verlag, Berlin
    • The Perdew-Wang functional was used [J. P. Perdew, in Electronic Structure of Solids '91, P. Zeische and H Eschrig, Eds (Akademie Verlag, Berlin, 1991).
    • (1991) Electronic Structure of Solids '91
    • Perdew, J.P.1
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    • note
    • -1.
  • 13
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    • in preparation
    • Ab initio norm-conserving pseudopotentials were used Those for carbon and oxygen were kinetic energy-optimized by Qcfilter tuning [M. H Lee et al , in preparation.
    • Lee, M.H.1
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    • 4243109176 scopus 로고    scopus 로고
    • note
    • -1 .
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    • M. T. Bowers, Ed Academic Press, New York
    • D. H Aue and M, T Bowers, in Gas Phase Ion Chemistry, M. T. Bowers, Ed (Academic Press, New York, 1979), vol 2, p. 18.
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    • Aue, D.H.1    Bowers, M.T.2
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    • note
    • This work was performed on the Cray T3D at Edinburgh Parallel Computing Centre as part of the United Kingdom Cas-Pannello and Materials Chemistry consortia R S acknowledges the Engineering and Physical Sciences Research Council for financial support and J.D.G. thanks the Royal Society for provision of a University Research Fellowship


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