Computer-aided molecular design of catalysts based on mechanism and structure

被引：3

作者：

Liao, DW ^{[1
]}

Huang, ZN ^{[1
]}

Lin, YZ ^{[1
]}

Wan, HL ^{[1
]}

Zhang, HB ^{[1
]}

Tsai, KR ^{[1
]}

机构：

[1] XIAMEN UNIV,STATE KEY LAB PHYS CHEM SOLID SURFACE,XIAMEN 361005,FUJIAN,PEOPLES R CHINA

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1996年 / 36卷 / 06期

关键词：

D O I：

10.1021/ci950133h

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A bridge theory including a mathematical expression for the process of catalysis is proposed. A catalytic reaction can be expressed as \\reactant matrix\\ x \\bridge matrix\\ = \\product matrix\\. The physicochemical bases of computer-aided molecular design of catalysts are discussed. Five variations on both structure and mechanism are identified as important in the process of catalyst design. An expert system of molecular design of catalysts (ESMDC) including a knowledge base and a reasoning scheme has been developed and is described.

引用

页码：1178 / 1182

页数：5

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