ArticleJournal of chemical theory and computation2021
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed.
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- Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps.Journal of chemical theory and computation · 2023Article
- Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS).Journal of chemical theory and computation · 2023Article
- DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline.The journal of physical chemistry. A · 2023Article
- Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12).The journal of physical chemistry. A · 2023Article
- DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase.Journal of chemical theory and computation · 2023Article
- Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry.Journal of chemical theory and computation · 2023Article
- Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods.The journal of physical chemistry. A · 2023Article
- Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: A Joint Venture of Machine Learning, Quantum Chemistry, and Rotational Spectroscopy.Journal of chemical theory and computation · 2023Article
- Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks.Molecules (Basel, Switzerland) · 2023Article
- DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.Physical chemistry chemical physics : PCCP · 2022Review
- Gliding on Ice in Search of Accurate and Cost-Effective Computational Methods for Astrochemistry on Grains: The Puzzling Case of the HCN Isomerization.Journal of chemical theory and computation · 2022Article
- Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection.The journal of physical chemistry. A · 2022Article
- Stacked but not Stuck: Unveiling the Role of π→π* Interactions with the Help of the Benzofuran-Formaldehyde Complex.Angewandte Chemie (International ed. in English) · 2022Article
- Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry.Journal of chemical theory and computation · 2021Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable, and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and atmospheric processes. Benchmarks with different sets of state-of-the-art energy barriers spanning a wide range of values show that, in the absence of strong multireference contributions, the proposed model outperforms the most well-known model chemistries, reaching a subchemical accuracy without any empirical parameter and with affordable computer times. Some test cases show that geometries, energy barriers, zero point energies, and thermal contributions computed at this level can be used in the framework of the master equation approach based on the ab initio transition-state theory for obtaining accurate reaction rates.
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