ArticleACS physical chemistry Au2022
New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited.
Article in ACS physical chemistry Au, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- Flow matching for reaction pathway generation.Nature communications · 2026Article
- Fragmentation Pathways of Diaminomaleonitrile: Automated Discovery and High-Level Energetics Under Laser-Driven Conditions.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Reactant Discovery with anACS earth & space chemistry · 2024Article
- Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other CScience advances · 2024Article
- Uncertainty-Aware First-Principles Exploration of Chemical Reaction Networks.The journal of physical chemistry. A · 2024Article
- Automated MUltiscale simulation environment.Digital discovery · 2023Article
- Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson's Catalyst Case.Molecules (Basel, Switzerland) · 2023Article
- Transformer Performance for Chemical Reactions: Analysis of Different Predictive and Evaluation Scenarios.Journal of chemical information and modeling · 2023Article
- Chemical reaction network knowledge graphs: the OntoRXN ontology.Journal of cheminformatics · 2022Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The level of detail attained in the computational description of reaction mechanisms can be vastly improved through tools for automated chemical space exploration, particularly for systems of small to medium size. Under this approach, the unimolecular decomposition landscape for indole was explored through the automated reaction mechanism discovery program AutoMeKin. Nevertheless, the sheer complexity of the obtained mechanisms might be a hindrance regarding their chemical interpretation. In this spirit, the new Python library
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