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

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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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