Ab Initio Computer Modelling of Basic Units in Zeolite Frameworks
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.
- Chemistry letters
Chemistry letters 1996(10), 883-884, 1996-10
The Chemical Society of Japan