ArticleJournal of chemical theory and computation2016
State-of-the-Art Thermochemical and Kinetic Computations for Astrochemical Complex Organic Molecules: Formamide Formation in Cold Interstellar Clouds as a Case Study.
Article in Journal of chemical theory and computation, 2016. 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, 68 citations in OpenAlex.
- URVAvis: A Graphical User Interface for the Visual Mechanistic Analysis of Chemical Reactions Based on the Unified Reaction Valley Approach.The journal of physical chemistry. A · 2026Article
- Navigating Chemical Space through Isomerization Networks and Intermolecular Encounters of Seven Five-Atom Organic Species.ACS physical chemistry Au · 2025Article
- Review
- Computational prediction for the formation of amides and thioamides in the gas phase interstellar medium.Frontiers in chemistry · 2025Article
- Experimental Gas-Phase Removal of OH Radicals in the Presence of NHACS earth & space chemistry · 2024Article
- Gas-Phase vs. Grain-Surface Formation of Interstellar Complex Organic Molecules: A Comprehensive Quantum-Chemical Study.International journal of molecular sciences · 2023Article
- 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
- Spiers Memorial Lecture: Astrochemistry at high resolution.Faraday discussions · 2023Article
- Semiempirical Potential in Kinetics Calculations on the HCMolecules (Basel, Switzerland) · 2022Article
- Extending the Applicability of the Semi-experimental Approach by Means of "Template Molecule" and "Linear Regression" Models on Top of DFT Computations.The journal of physical chemistry. A · 2021Article
- State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the HJournal of chemical theory and computation · 2020Article
- Computational studies on the gas phase reaction of methylenimine (CHScientific reports · 2020Article
- The Role of State-of-the-Art Quantum-Chemical Calculations in Astrochemistry: Formation Route and Spectroscopy of Ethanimine as a Paradigmatic Case.Molecules (Basel, Switzerland) · 2020Article
Corrections and comments
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
We describe an integrated computational strategy aimed at providing reliable thermochemical and kinetic information on the formation processes of astrochemical complex organic molecules. The approach involves state-of-the-art quantum-mechanical computations, second-order vibrational perturbation theory, and kinetic models based on capture and transition state theory together with the master equation approach. Notably, tunneling, quantum reflection, and leading anharmonic contributions are accounted for in our model. Formamide has been selected as a case study in view of its interest as a precursor in the abiotic amino acid synthesis. After validation of the level of theory chosen for describing the potential energy surface, we have investigated several pathways of the OH + CH
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