Computer search for energy-consuming organic compounds with desired physicochemical parameters |
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Authors: | V. A. Shlyapochnikov B. B. Smirnov A. V. Evtushenko |
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Affiliation: | (1) N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 117913 Moscow, Russia |
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Abstract: | A new method for computer searching for energy-consuming organic compounds (EOC) with desired physicochemical properties has been developed. The method is based on a specific multilevel system of efficient parametec and quasi-structural selection criteria specially oriented to the search for EOC. This method makes it possible to perform the search in the area of practically significant empirical formulae (not less than 15 atoms).Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 9, pp. 2168–2176, September, 1996. |
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Keywords: | energy-consuming organic compounds, target parameter computer search selection of chemical formulae, generator of structures |
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