COMPUTER-AIDED MOLECULAR DESIGN OF CATALYSTS BASED ON MECHANISM AND STRUCTURE

Authors
LIAO DW HUANG ZN LIN YZ WAN HL ZHANG HB TSAI KR
Citation
Dw. Liao et al., COMPUTER-AIDED MOLECULAR DESIGN OF CATALYSTS BASED ON MECHANISM AND STRUCTURE, Journal of chemical information and computer sciences, 36(6), 1996, pp. 1178-1182
Citations number
15
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
36
Issue
6
Year of publication
1996
Pages
1178 - 1182
Database
ISI
SICI code
0095-2338(1996)36:6<1178:CMDOCB>2.0.ZU;2-1
Abstract
A bridge theory including a mathematical expression for the process of catalysis is proposed. A catalytic reaction can be expressed as \\rea ctant matrix\\ x \\bridge matrix\\ = \\product matrix\\. The physicoch emical bases of computer-aided molecular design of catalysts are discu ssed. Five variations on both structure and mechanism are identified a s important in the process of catalyst design. An expert system of mol ecular design of catalysts (ESMDC) including a knowledge base and a re asoning scheme has been developed and is described.