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Automated mechanism generation: From symbolic calculation to complex chemistry
Author(s) -
Ratkiewicz Artur,
Truong Thanh N.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20748
Subject(s) - mechanism (biology) , implementation , symbolic computation , computer science , generator (circuit theory) , range (aeronautics) , computation , symbolic data analysis , theoretical computer science , chemistry , algebra over a field , programming language , mathematics , physics , thermodynamics , pure mathematics , quantum mechanics , materials science , mathematical analysis , power (physics) , composite material
Different aspects of the symbolic algebra computations for generating elementary reactions of complex systems are reviewed. Such calculations are the heart of each automated mechanism generator system and are employed extensively in different stages of mechanism generation. The range of symbolic calculation topics and basic ideas of these implementations, together with some specific examples, are given. Particular attention is devoted to the transition between the symbolic calculation and the real complex chemistry. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006