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Methods for exploring reaction space in molecular systems
Methods for exploring reaction space in molecular systems
- 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.
- Subjects :
- 010304 chemical physics
Chemistry
business.industry
Reactive intermediate
Molecular systems
010402 general chemistry
01 natural sciences
Biochemistry
Data science
0104 chemical sciences
Computer Science Applications
Computational Mathematics
0103 physical sciences
Materials Chemistry
Reaction path
Artificial intelligence
Physical and Theoretical Chemistry
business
Intuition
Subjects
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