Automated mechanism generation: From symbolic calculation to complex chemistry

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Publication:3566855

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DOI10.1002/qua.20748zbMath1188.68366OpenAlexW2119136279MaRDI QIDQ3566855

Thanh N. Truong, Artur Ratkiewicz

Publication date: 10 June 2010

Published in: International Journal of Quantum Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1002/qua.20748

zbMATH Keywords

graph theory automated mechanism generation on-the-fly kinetics reaction pattern symbolic algebra calculation

Mathematics Subject Classification ID

Symbolic computation and algebraic computation (68W30) Computational methods for problems pertaining to biology (92-08)

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