| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 76862 | Microporous and Mesoporous Materials | 2006 | 7 Pages |
Abstract
We describe a geometric structure optimizer that rapidly establishes whether or not SiO4 units in a hypothetical zeolite framework can exist as minimally-deformed regular tetrahedra. The optimizer, SiGH (Silica General Handler), enables an order of magnitude computational speed gain when processing large databases of zeolite graphs through the early rejection of infeasible graphs.
Keywords
Related Topics
Physical Sciences and Engineering
Chemical Engineering
Catalysis
Authors
S.A. Wells, M.D. Foster, M.M.J. Treacy,