ArticleJournal of computational chemistry2019
PyFrag 2019-Automating the exploration and analysis of reaction mechanisms.
Article in Journal of computational chemistry, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 49 papers.
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49 citing papers in PubMed.
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- Akamptisomerism Beyond Porphyrins: Bond Angle Reflection and Stereochemical Divergences in Corrole- and Porphyrin-Anchored B-O-B Bridges.Inorganic chemistry · 2026Article
- The Copper-Catalyzed Azide-Alkyne Cycloaddition Reaction: Why Two Is Faster than One.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- DNA base pairs: the effect of the aromatic ring on the strength of the Watson-Crick hydrogen bonding.Organic & biomolecular chemistry · 2025Article
- Methyl Radical Addition Reactions to C═X Double Bonds.The Journal of organic chemistry · 2025Article
- The Nature and Stability of Transition Metal-Anchored Nitrogen-Doped Graphene Single-Atom Catalysts.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- The spectrum from van der Waals to donor-acceptor bonding.Physical chemistry chemical physics : PCCP · 2025Article
- Glutathione Peroxidase-Like Activity of Functionalized Tellurides: Insights into the Oxidation Mechanism Through Activation Strain Analysis.Inorganic chemistry · 2025Article
- "Hydridic Hydrogen-Bond Donors" Are Not Hydrogen-Bond Donors.Journal of the American Chemical Society · 2024Article
- The nature of metallophilic interactions in closed-shell dPhysical chemistry chemical physics : PCCP · 2024Article
- Computational Organic Chemistry: The Frontier for Understanding and Designing Bioorthogonal Cycloadditions.Topics in current chemistry (Cham) · 2024Review
- Multiple hydrogen-bonded dimers: are only the frontier atoms relevant?Physical chemistry chemical physics : PCCP · 2024Article
- Nature and strength of group-14 A-A' bonds.Chemical science · 2024Article
- Exploring borderline SRSC advances · 2024Article
- Substituent Effects in Bioorthogonal Diels-Alder Reactions of 1,2,4,5-Tetrazines.Chemistry (Weinheim an der Bergstrasse, Germany) · 2023Article
- The Key Role of Chalcogenurane Intermediates in the Reduction Mechanism of Sulfoxides and Selenoxides by Thiols Explored In Silico.International journal of molecular sciences · 2023Article
- Unravelling the Mechanism and Governing Factors in Lewis Acid and Non-Covalent Diels-Alder Catalysis: Different Perspectives.International journal of molecular sciences · 2023Article
- Rational design of iron catalysts for C-X bond activation.Journal of computational chemistry · 2023Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present a substantial update to the PyFrag 2008 program, which was originally designed to perform a fragment-based activation strain analysis along a provided potential energy surface. The original PyFrag 2008 workflow facilitated the characterization of reaction mechanisms in terms of the intrinsic properties, such as strain and interaction, of the reactants. The new PyFrag 2019 program has automated and reduced the time-consuming and laborious task of setting up, running, analyzing, and visualizing computational data from reaction mechanism studies to a single job. PyFrag 2019 resolves three main challenges associated with the automated computational exploration of reaction mechanisms: it (1) computes the reaction path by carrying out multiple parallel calculations using initial coordinates provided by the user; (2) monitors the entire workflow process; and (3) tabulates and visualizes the final data in a clear way. The activation strain and canonical energy decomposition results that are generated relate the characteristics of the reaction profile in terms of intrinsic properties (strain, interaction, orbital overlaps, orbital energies, populations) of the reactant species. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.
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