Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives-Reference-Cited by-同舟云学术

Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives

Published:2023 Issue:9 Volume:25 Page:6877-6890
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Duarte Julio Cesar¹²^ORCID,da Rocha Romulo Dias²,Borges Itamar¹³^ORCID

Affiliation:

1. Departamento de Engenharia de Computação, Instituto Militar de Engenharia, Instituto Militar de Engenharia, Praça General Tibúrcio, 80, Urca, Rio de Janeiro (RJ), 22290-270, Brazil

2. Programa de Pós-Graduação em Engenharia de Defesa, Militar de Engenharia, Instituto Militar de Engenharia, Praça General Tibúrcio, 80, Urca, Rio de Janeiro (RJ), 22290-270, Brazil

3. Departamento de Química, Militar de Engenharia, Instituto Militar de Engenharia, Praça General Tibúrcio, 80, Urca, Rio de Janeiro (RJ), 22290-270, Brazil

Abstract

Machine learning was used to rationalize the molecular origin of the impact sensitivity of nitroaromatic explosives.

Funder

Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D2CP05339J

Reference108 articles.

1. Design and Synthesis of Energetic Materials

2. A review of advanced high performance, insensitive and thermally stable energetic materials emerging for military and space applications

3. A.Demenay , L.Catoire and A.Osmont , in Theoretical and Computational Chemistry , ed. D. Mathieu , Elsevier , 2022 , vol. 22, pp. 107–137

4. E. R.Bernstein , R. W.Shaw , T. B.Brill and D. L.Thompson , Overviews of Recent Research on Energetic Materials , 2005

5. P. M.Politzer and J. S.Murray , Energetic Materials. Part 1. Decomposition, Crystal and Molecular Properties , Elsevier , Amsterdan , 2003

Cited by 4 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA);Journal of Molecular Modeling;2023-11

2. The Effect of the Electronic Structure Method and Basis Set on the Accuracy of the Electric Multipoles Computed With the Distributed Multipole Analysis (DMA);2023-09-07

3. Machine Learning Determination of New Hammett’s Constants for meta- and para-Substituted Benzoic Acid Derivatives Employing Quantum Chemical Atomic Charge Methods;The Journal of Organic Chemistry;2023-07-11

4. A Density Functional Theory Investigation of the Substituent Effect on Nitrogen Heterocycles for Applications on Energetic Materials;2023