Ab Initio Computer Modelling of Basic Units in Zeolite Frameworks

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抄録

A new computer modelling system for derivation of basic units in zeolite frameworks was developed on the basis of graph theory and molecular simulation. In the first step, all the kinds of concentric clusters(CCL) were derived on the basis of graph theory, and in the second step, three dimensional models of them were constructed by means of molecular mechanics simulation. In the 2nd CCLs, all the combinations of 4- and 5-membered rings in zeolite frameworks were realized systematically.

収録刊行物

  • Chemistry letters

    Chemistry letters 1996(10), 883-884, 1996-10

    The Chemical Society of Japan

参考文献:  6件中 1-6件 を表示

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    被引用文献2件

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    被引用文献1件

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    J. Am. Chem. Soc. 113, 4792, 1991

    被引用文献1件

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    MEIER W. M.

    Atlas of Zeolite Structure Types, 1992

    被引用文献5件

  • <no title>

    MABILIA M.

    J. Am. Chem. Soc. 109, 7960, 1987

    DOI 被引用文献1件

各種コード

  • NII論文ID(NAID)
    10002606901
  • NII書誌ID(NCID)
    AA00603318
  • 本文言語コード
    JPN
  • 資料種別
    ART
  • ISSN
    03667022
  • データ提供元
    CJP書誌  J-STAGE 
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