ArticleJournal of chemical information and modeling2024
Automated de Novo Design of Olefin Metathesis Catalysts: Computational and Experimental Analysis of a Simple Thermodynamic Design Criterion.
Article in Journal of chemical information and modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed, 8 citations in OpenAlex.
- Overcoming Data Starvation: Automated Virtual Reaction Exploration and Machine Learning Discovery of p-Block Metal Catalysts for Borrowing Hydrogen.Angewandte Chemie (International ed. in English) · 2026Article
- AI Approaches to Homogeneous Catalysis with Transition Metal Complexes.ACS catalysis · 2025Review
- Tuning the steric hindrance of alkylamines: a predictive model of steric editing of planar amines.Chemical science · 2024Article
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Authors and funding
4 authors at 1 institution in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
Methods for computational de novo design of inorganic molecules have paved the way for automated design of homogeneous catalysts. Such studies have so far relied on correlation-based prediction models as fitness functions (figures of merit), but the soundness of these approaches has yet to be tested by experimental verification of de novo-designed catalysts. Here, a previously developed criterion for the optimization of dative ligands L in ruthenium-based olefin metathesis catalysts RuCl
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