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Number of results

Journal

2004 | 2 | 4 | 598-616

Article title

The application of the CSB to the prediction of single step reactions and reaction pathways

Content

Title variants

Languages of publication

EN

Abstracts

EN
Applications of the CSB (Common-Sense Builder) system for the logic-oriented and knowledge-assisted simulation of chemical reaction courses are described. We present the possibility of using the CSB for two ways of reaction simulation, i.e., as a multi-step process or as single step procedure. Results of the first simulation type are given to predict the course, and to model reaction mechanism. The second one is capable of complex chemical transformations such as multi-component and cascade reactions to generate structurally diverse products for combinatorial chemistry. In several experiments performed, we analyze the capabilities and limitations of the CSB modules and controlling tools for the examination and selective generation of solutions.

Publisher

Journal

Year

Volume

2

Issue

4

Pages

598-616

Physical description

Dates

published
1 - 12 - 2004
online
1 - 12 - 2004

Contributors

  • Department of Physical Chemistry, Rzeszów University of Technology, 6 Powstańców Warszawy Ave., 35-041, Rzeszów, Poland
author
  • Department of Computer Chemistry, Rzeszów University of Technology, 6 Powstańców Warszawy Ave., 35-041, Rzeszów, Poland

References

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_BF02482724
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