ArticleChemical reviews2019
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.
Article in Chemical reviews, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 78 papers.
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78 citing papers in PubMed.
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- Graph neural networks for predicting metal-ligand coordination of transition metal complexes.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- From Theory to Experiment: Reviewing the Role of Graphene in Li-Ion Batteries Through Density Functional Theory.Nanomaterials (Basel, Switzerland) · 2025Review
- Designing the Nanoconfined Environment for Energy-Efficient Metal Nanoparticle/Ligand-Based Electrocatalysts.The journal of physical chemistry letters · 2025Article
- Automating the Analysis of Substrate Reactivity through Environment Interaction Mapping.Journal of chemical information and modeling · 2025Article
- Asparagine-modified magnetic graphene oxide as efficient green nanocatalyst for synthesis of chromenes and pyrano pyrazoles derivatives.Scientific reports · 2025Article
- Neural Network Potential with Multiresolution Approach Enables Accurate Prediction of Reaction Free Energies in Solution.Journal of the American Chemical Society · 2025Article
- Nickel(II) Catalyzed Atroposelective Aerobic Oxidative Aryl-Aryl Cross-Coupling.ACS central science · 2025Article
18 more citing papers are in PubMed but not listed here.
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Authors and funding
7 authors.
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Abstract
Computational chemistry provides a versatile toolbox for studying mechanistic details of catalytic reactions and holds promise to deliver practical strategies to enable the rational in silico catalyst design. The versatile reactivity and nontrivial electronic structure effects, common for systems based on 3d transition metals, introduce additional complexity that may represent a particular challenge to the standard computational strategies. In this review, we discuss the challenges and capabilities of modern electronic structure methods for studying the reaction mechanisms promoted by 3d transition metal molecular catalysts. Particular focus will be placed on the ways of addressing the multiconfigurational problem in electronic structure calculations and the role of expert bias in the practical utilization of the available methods. The development of density functionals designed to address transition metals is also discussed. Special emphasis is placed on the methods that account for solvation effects and the multicomponent nature of practical catalytic systems. This is followed by an overview of recent computational studies addressing the mechanistic complexity of catalytic processes by molecular catalysts based on 3d metals. Cases that involve noninnocent ligands, multicomponent reaction systems, metal-ligand and metal-metal cooperativity, as well as modeling complex catalytic systems such as metal-organic frameworks are presented. Conventionally, computational studies on catalytic mechanisms are heavily dependent on the chemical intuition and expert input of the researcher. Recent developments in advanced automated methods for reaction path analysis hold promise for eliminating such human-bias from computational catalysis studies. A brief overview of these approaches is presented in the final section of the review. The paper is closed with general concluding remarks.
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