Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps-Reference-Cited by-同舟云学术

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Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps

Published:2023-10-26 Issue:21 Volume:19 Page:7626-7639
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Crisci Luigi¹²,Di Grande Silvia¹³^ORCID,Cavallotti Carlo⁴^ORCID,Barone Vincenzo¹^ORCID

Affiliation:

1. Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, I-56126 Pisa, Italy

2. Department of Chemical Sciences, University of Napoli Federico II, Complesso Universitario di M.S. Angelo, via Cintia 21, I-80126 Napoli, Italy

3. Scuola Superiore Meridionale, Largo San Marcellino 10, I-80138 Napoli, Italy

4. Department of Chemistry, Materials and Chemical Engineering “G. Natta”, Politecnico di Milano, I-20131 Milano, Italy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00857

Reference199 articles.

1. Erratum to “Comprehensive reaction mechanism for n-butanol pyrolysis and combustion” [Combust. Flame 158 (2011) 16–41]

2. Klippenstein, S. J.; Cavallotti, C. Computer-Aided Chemical Engineering; Elsevier, 2019; Vol. 45, pp 115–167.

3. Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models

4. Efficient Implementation of Chemistry in Computational Combustion

5. A simple one-step chemistry model for partially premixed hydrocarbon combustion

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