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Methods for exploring reaction space in molecular systems

Methods for exploring reaction space in molecular systems

Authors :
Amanda L. Dewyer
Paul M. Zimmerman
Alonso J. Argüelles
Source :
WIREs Computational Molecular Science. 8
Publication Year :
2017
Publisher :
Wiley, 2017.

Abstract

The area of reaction mechanism discovery simulation has taken considerable strides in recent years. Novel methods that make hypotheses for elementary steps and complementary means for reaction path and transition state (TS) optimization are lowering the amount of chemical intuition and user effort required to explore reaction networks. The resulting networks lead from reactants to reactive intermediates and products, and are becoming closer representations of physical mechanisms involved in experiments. This review describes several of these approaches, which are categorized based on their overarching TS finding strategies. Future advances are discussed that may revolutionize the ability of simulation to fully predict not just the reaction mechanism but reaction outcomes. For further resources related to this article, please visit the WIREs website.

Details

ISSN :
17590884 and 17590876
Volume :
8
Database :
OpenAIRE
Journal :
WIREs Computational Molecular Science
Accession number :
edsair.doi...........344586c7307c3a64cad8ed000fe6b0a4
Full Text :
https://doi.org/10.1002/wcms.1354