Peng Ma

Nanjing, 210009, China

Last Updated: 09/26/2026

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Found 43 publications

Substituent engineering of pyrazolo-tetrazine N-oxide (PTZO) derivatives toward high-energy low-sensitivity energetic materials: A DFT study.

Substituent engineering of pyrazolo-tetrazine N-oxide (PTZO) derivatives toward high-energy low-sensitivity energetic materials: A DFT study.

Journal: Journal of molecular modeling

Published: July 12, 2026

Tuning the thermal decomposition pathways and sensitivity of 1,2,3-triazole-based energetic regioisomers via external electric fields: a dft mechanism study.

Tuning the thermal decomposition pathways and sensitivity of 1,2,3-triazole-based energetic regioisomers via external electric fields: a dft mechanism study.

Journal: Journal of molecular modeling

Published: May 29, 2026

Functional group effects on thermal stability of high-nitrogen fused-ring zwitterionic energetic materials: a DFT study.

Functional group effects on thermal stability of high-nitrogen fused-ring zwitterionic energetic materials: a DFT study.

Journal: Journal of molecular modeling

Published: May 12, 2026

Mechanism of external electric field modulating thermal decomposition of diphenyl azidophosphate: thermal safety assessment targeting electrostatic hazard risk.

Mechanism of external electric field modulating thermal decomposition of diphenyl azidophosphate: thermal safety assessment targeting electrostatic hazard risk.

Journal: Journal of molecular modeling

Published: April 28, 2026

FOX-7 derivatives with enhanced detonation performance: a theoretical screening from molecular design to electronic structure analysis.

FOX-7 derivatives with enhanced detonation performance: a theoretical screening from molecular design to electronic structure analysis.

Journal: Journal of molecular modeling

Published: April 27, 2026

High-pressure-driven covalent network reconstruction in π-stacked CL- 20/NAQ cocrystals: a first-principles study.

High-pressure-driven covalent network reconstruction in π-stacked CL- 20/NAQ cocrystals: a first-principles study.

Journal: Journal of molecular modeling

Published: April 01, 2026

Comparative study on structural and electronic response behaviors of three energetic materials containing tri-isomeric oxadiazole rings in electric field.

Comparative study on structural and electronic response behaviors of three energetic materials containing tri-isomeric oxadiazole rings in electric field.

Journal: Journal of molecular modeling

Published: March 26, 2026

Investigation into electron excitation mechanisms and characterization of 1-methyl-3,5-dinitro-1,2,4-triazole.

Investigation into electron excitation mechanisms and characterization of 1-methyl-3,5-dinitro-1,2,4-triazole.

Journal: Journal of molecular modeling

Published: October 14, 2025

Quantum chemical study on the combination of (2H-1,2,3-triazole-4,5-diyl)bis(1,2,4-oxadiazole-3,5-diyl)bis(dinitromethane) anion with various cations.

Quantum chemical study on the combination of (2H-1,2,3-triazole-4,5-diyl)bis(1,2,4-oxadiazole-3,5-diyl)bis(dinitromethane) anion with various cations.

Journal: Journal of molecular modeling

Published: September 16, 2025

Study on the electronic structure and molecular response mechanism of triazole derivatives under electric field regulation.

Study on the electronic structure and molecular response mechanism of triazole derivatives under electric field regulation.

Journal: Journal of molecular modeling

Published: July 14, 2025

Structure and properties of 1,3,5-triazine and 1,2,4-triazole linked energetic derivatives with varied energetic functional groups.

Structure and properties of 1,3,5-triazine and 1,2,4-triazole linked energetic derivatives with varied energetic functional groups.

Journal: Journal of molecular modeling

Published: July 11, 2025

Effects of external electric fields on the stability and thermal decomposition pathways of triazole-triazine-based energetic materials: a case study of TTX and its derivatives.

Effects of external electric fields on the stability and thermal decomposition pathways of triazole-triazine-based energetic materials: a case study of TTX and its derivatives.

Journal: Journal of molecular modeling

Published: July 10, 2025

Showing 1-12 of 43

Last Updated: 09/26/2026