ArticleJournal of molecular modeling2025
Design and performance evaluation of nitrogen-rich bis-six-membered fused ring energetic materials via density functional theory.
Article in Journal of molecular modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Ultra-High-Density Tripotassium 4,5-Bis(gem-dinitromethyl)-1,2,3-triazolate Hydrate (3KMolecules (Basel, Switzerland) · 2026Article
- Fluorine introduction into asymmetric energetic systems: balancing thermal stability and detonation performance.Journal of molecular modeling · 2026Article
- Molecular design and theoretical assessment of high-energy tetrazole-nitropyrazole compounds: balancing performance and safety with tetracyclic framework.Journal of molecular modeling · 2026Article
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Authors and funding
5 authors.
Funding
Abstract
contextDensity functional theory (DFT) calculations at the M06-2X/def2-TZVP level were employed to design bis-six-membered nitrogen-rich fused ring energetic materials. Six neutral derivatives (I-2-4, I-3-4, I-3-5, II-2-4, II-3-4, and II-3-5) achieved energy densities exceeding 2.0 g/cm
methodThe DFT-based geometric optimization and frequency analyses of the designed molecules were determined using M06-2x/def2-TZVP method at Gaussian 09 package suite of programs. The heats of formation (HOF) for all molecules were obtained using an atomization reaction. The kinetic energy (
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