ArticleJournal of chemical theory and computation2023
Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- NN-VRCTST: Neural Network Potentials Meet Variable Reaction Coordinate Transition State Theory for the Rate Constant Determination of Barrierless Reactions.Journal of chemical theory and computation · 2025Article
- Gas-phase synthesis of anthracene and phenanthrene via radical-radical reaction induced ring expansions.Science advances · 2025Article
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4 authors.
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Abstract
An enhanced computational protocol has been devised for the accurate characterization of gas-phase barrier-less reactions in the framework of the reaction-path (RP) and variable reaction coordinate variational transition-state theory. In particular, the synergistic combination of density functional theory and Monte Carlo sampling to optimize reactive fluxes led to a reliable yet effective computational workflow. A black-box strategy has been developed for selecting the most suited density functional with reference to a high-level one-dimensional reference potential. At the same time, different descriptions of hindered rotations are automatically selected, depending on the corresponding harmonic frequencies along the RP. The performance of the new tool is investigated by means of two prototypical reactions involving different degrees of static and dynamic correlation, namely, H
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