ReviewNature protocols2022
Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes.
Review in Nature protocols, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Boosting COJournal of computational chemistry · 2026Article
- The Intricate Sabatier Optimality of Anion Electroreduction and Its Consequences for Nitrate Reduction.Angewandte Chemie (International ed. in English) · 2026Article
- AI Approaches to Homogeneous Catalysis with Transition Metal Complexes.ACS catalysis · 2025Review
- SPOCK Tool for Constructing Empirical Volcano Diagrams from Catalytic Data.ACS catalysis · 2025Article
- Microkinetic Assessment of Ligand-Exchanging Catalytic Cycles.ACS catalysis · 2025Article
- Capturing Dichotomic Solvent Behavior in Solute-Solvent Reactions with Neural Network Potentials.Journal of chemical theory and computation · 2024Article
- A prospective diagnostic model for breast cancer utilizing machine learning to examine the molecular immune infiltrate in HSPB6.Journal of cancer research and clinical oncology · 2024Article
- Hydrogen adsorption on fcc metal surfaces towards the rational design of electrode materials.Scientific reports · 2024Article
- Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions.ACS catalysis · 2024Article
- Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic COJournal of the American Chemical Society · 2024Article
- A genetic optimization strategy with generality in asymmetric organocatalysis as a primary target.Chemical science · 2024Article
- Computational design for enantioselective COBeilstein journal of organic chemistry · 2024Article
- Theory-guided development of homogeneous catalysts for the reduction of COChemical science · 2023Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Volcano plots and activity maps are powerful tools for studying homogeneous catalysis. Once constructed, they can be used to estimate and predict the performance of a catalyst from one or more descriptor variables. The relevance and utility of these tools has been demonstrated in several areas of catalysis, with recent applications to homogeneous catalysts having been pioneered by our research group. Both volcano plots and activity maps are built from linear free energy scaling relationships that connect the value of a descriptor variable(s) with the relative energies of other catalytic cycle intermediates/transition states. These relationships must be both constructed and postprocessed appropriately to obtain the resulting plots/maps; this process requires careful execution to obtain meaningful results. In this protocol, we provide a step-by-step guide to building volcano plots and activity maps using curated reaction profile data. The reaction profile data are obtained using density functional theory computations to model the catalytic cycle. In addition, we provide volcanic, a Python code that automates the steps of the process following data acquisition. Unlike the computation of individual reaction energy profiles, our tools lead to a holistic view of homogeneous catalyst performance that can be broadly applied for both explanatory and screening purposes.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.