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dc.contributor.authorLiao, DW
dc.contributor.author廖代伟
dc.contributor.authorHuang, ZN
dc.contributor.authorLin, YZ
dc.contributor.authorWan, HL
dc.contributor.author万惠霖
dc.contributor.authorZhang, HB
dc.contributor.author张鸿斌
dc.contributor.authorTsai, KR
dc.contributor.author蔡启瑞
dc.date.accessioned2012-08-29T02:32:45Z
dc.date.available2012-08-29T02:32:45Z
dc.date.issued1996-11-21
dc.identifier.citationJ. Chem. Inf. Comput. Sci., 1996, 36 (6):1178–1182zh_CN
dc.identifier.issn0095-2338
dc.identifier.urihttp://dx.doi.org/doi:10.1021/ci950133h
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/13593
dc.description.abstractA 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.zh_CN
dc.language.isoenzh_CN
dc.publisherAMER CHEMICAL SOCzh_CN
dc.titleComputer-aided molecular design of catalysts based on mechanism and structurezh_CN
dc.typeArticlezh_CN


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