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Theoretical investigations on structure, density, detonation properties, and sensitivity of the derivatives of PYX

https://doi.org/10.1002/jcc.23006
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/jcc.21679openalex-snapshot
Looking for high energy density compounds applicable for propellant among the derivatives of dpo with n3, ono2, and nno2 groups
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Optimization of parameters for semiempirical methods I. Method
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Theoretical study of the structures and properties of cyclic nitramines: Tetranitrotetraazadecalin (TNAD) and its isomers
inferredcites →https://doi.org/10.1002/qua.20909openalex-snapshot
Looking for high‐energy density compounds among hexaazaadamantane derivatives with CN, NC, and ONO2 groups
inferredcites →https://doi.org/10.1007/bf00533485openalex-snapshot
The influence of polarization functions on molecular orbital hydrogenation energies
inferredcites →https://doi.org/10.1007/s00894-009-0587-xopenalex-snapshot
A possible crystal volume factor in the impact sensitivities of some energetic compounds
inferredcites →https://doi.org/10.1016/0022-2860(95)09066-5openalex-snapshot
Relationships between dissociation energies and electrostatic potentials of CNO2 bonds: applications to impact sensitivities
inferredcites →https://doi.org/10.1016/j.jhazmat.2010.03.043openalex-snapshot
DFT study on energetic tetrazolo-[1,5-b]-1,2,4,5-tetrazine and 1,2,4-triazolo-[4,3-b]-1,2,4,5-tetrazine derivatives
inferredcites →https://doi.org/10.1016/j.theochem.2006.08.057openalex-snapshot
Theoretical studies on heats of formation, group interactions, and bond dissociation energies in neopentyl difluoroamino compounds
inferredcites →https://doi.org/10.1016/j.theochem.2006.10.017openalex-snapshot
Density functional theory studies on dioxygen difluoride and other fluorine/oxygen binary compounds: Availability and shortcoming
inferredcites →https://doi.org/10.1016/s0010-2180(99)00008-5openalex-snapshot
Predicting heats of formation of energetic materials using quantum mechanical calculations
inferredcites →https://doi.org/10.1016/s0166-1280(96)04673-8openalex-snapshot
Calculation of energy barriers for bond rupture in some energetic molecules
inferredcites →https://doi.org/10.1021/i300021a015openalex-snapshot
Explosives synthesis at Los Alamos
inferredcites →https://doi.org/10.1021/ja970392iopenalex-snapshot
Ab Initio Density Functional Computations of Conformations and Bond Dissociation Energies for Hexahydro-1,3,5-trinitro-1,3,5-triazine
inferredcites →https://doi.org/10.1021/je60068a026openalex-snapshot
Enthalpies of formation and calculated detonation properties of some thermally stable explosives
inferredcites →https://doi.org/10.1021/jp012602qopenalex-snapshot
A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules
inferredcites →https://doi.org/10.1021/jp040472qopenalex-snapshot
Theoretical Studies on the Vibrational Spectra, Thermodynamic Properties, Detonation Properties, and Pyrolysis Mechanisms for Polynitroadamantanes
inferredcites →https://doi.org/10.1021/jp054169gopenalex-snapshot
Theoretical Studies on the Structures, Thermodynamic Properties, Detonation Properties, and Pyrolysis Mechanisms of Spiro Nitramines
inferredcites →https://doi.org/10.1021/jp0575557openalex-snapshot
Computational Studies on Polynitrohexaazaadmantanes as Potential High Energy Density Materials
inferredcites →https://doi.org/10.1021/jp9903209openalex-snapshot
Studies on Heats of Formation for Tetrazole Derivatives with Density Functional Theory B3LYP Method
inferredcites →https://doi.org/10.1039/c29690000240openalex-snapshot
Symmetry requirements for the stabilization of one class of diradicals
inferredcites →https://doi.org/10.1063/1.1479136openalex-snapshot
Computational studies on the infrared vibrational spectra, thermodynamic properties, detonation properties, and pyrolysis mechanism of octanitrocubane
inferredcites →https://doi.org/10.1063/1.1667908openalex-snapshot
Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties of C–H–N–O Explosives
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1080/00268970903156306openalex-snapshot
An electrostatic interaction correction for improved crystal density prediction
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1146/annurev.matsci.31.1.291openalex-snapshot
Design and Synthesis of Energetic Materials
inferredcites →https://doi.org/10.1201/b17118openalex-snapshot
CRC Handbook of Chemistry and Physics
inferredcites →https://doi.org/10.1360/02yb9004openalex-snapshot
Theoretical prediction on heats of formation for polyisocyanocubanes ?? Looking for typical high energetic density material (HEDM)
inferredcites →https://doi.org/10.1360/cjcp2006.19(5).395.6openalex-snapshot
Theoretical Studies on Structures and Relative Stability for Polynitrohexaazaadamantanes

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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inferred← citeshttps://doi.org/10.1002/poc.3068openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-013-1869-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-014-2521-0openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-020-04455-9openalex-snapshot
Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment
inferred← citeshttps://doi.org/10.1007/s00894-020-04613-zopenalex-snapshot
Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants
inferred← citeshttps://doi.org/10.1007/s10822-015-9837-4openalex-snapshot
A simple, fast and convenient new method for predicting the stability of nitro compounds
inferred← citeshttps://doi.org/10.1007/s11030-020-10103-4openalex-snapshot
Design and exploration of 5-nitro-3-trinitromethyl-1H-1,2,4-triazole and its derivatives as energetic materials
inferred← citeshttps://doi.org/10.1007/s11224-012-0096-xopenalex-snapshot
Comparative theoretical studies of substituted bridged bipyridines and their N-oxides
inferred← citeshttps://doi.org/10.1007/s11224-012-0167-zopenalex-snapshot
A DFT study of cage compounds: 3, 5, 8, 10, 11, 12-hexanitro-3, 5, 8, 10, 11, 12-hexaazatetracyclo [5.5.1.12,6.04,9] dodecane and its derivatives as high energetic materials
inferred← citeshttps://doi.org/10.1007/s11224-013-0279-0openalex-snapshot
DFT studies on 7-nitrotetrazolo [1,5]furazano[4,5-b]pyridine 1-oxide: crystal structure, detonation properties, sensitivity and effect of hydrostatic compression
inferred← citeshttps://doi.org/10.1007/s12039-016-1117-xopenalex-snapshot
Design and selection of triazole-based compounds with high energetic properties and stabilities
inferred← citeshttps://doi.org/10.1016/j.cej.2025.159510openalex-snapshot
Exploration of super heat-resistant monomeric explosive featuring triptycene core structure
inferred← citeshttps://doi.org/10.1016/j.chemphys.2026.113168openalex-snapshot
Design, mechanism and theoretical properties of energetic materials based on tetraasterane
inferred← citeshttps://doi.org/10.1016/j.comptc.2012.12.009openalex-snapshot
Comparative theoretical studies of energetic dodecahydrodiimidazo[4,5-b:4′,5′-e]pyrazine derivatives
inferred← citeshttps://doi.org/10.1016/j.dt.2023.07.013openalex-snapshot
Reactive molecular dynamics insight into the thermal decomposition mechanism of 2,6-Bis(picrylamino)-3,5-dinitropyridine
inferred← citeshttps://doi.org/10.1016/j.microc.2025.115113openalex-snapshot
Isophorone-based fluorescent probe for selective detection of explosives TNP/PYX with multi-scenario applications
inferred← citeshttps://doi.org/10.1021/acs.iecr.5b04587openalex-snapshot
Computer-Aided Design of Energetic Tris(tetrazolyl)amine Derivatives and Salts
inferred← citeshttps://doi.org/10.1021/la5011264openalex-snapshot
Micelle-Induced Versatile Sensing Behavior of Bispyrene-Based Fluorescent Molecular Sensor for Picric Acid and PYX Explosives
inferred← citeshttps://doi.org/10.1039/c5ra04509fopenalex-snapshot
Molecular design of N–NO 2 substituted cycloalkanes derivatives C m (N–NO 2 ) m for energetic materials with high detonation performance and low impact sensitivity
inferred← citeshttps://doi.org/10.1039/d6cc03037hopenalex-snapshot
Construction of ultra-heat-resistant explosives via a strategy of building hydrogen-bond networks in heterocyclic bridges
inferred← citeshttps://doi.org/10.1063/5.0080679openalex-snapshot
Molecular dynamics simulation of the interface interaction and mechanical properties of PYX and polymer binder
inferred← citeshttps://doi.org/10.1080/00268976.2025.2556849openalex-snapshot
Anisotropic response and decomposition mechanism of PYX crystal under high pressure: a first-principles study
inferred← citeshttps://doi.org/10.1080/07370652.2013.808720openalex-snapshot
Theoretical Investigation of Pyridine Derivatives as High Energy Materials
inferred← citeshttps://doi.org/10.1080/07370652.2016.1172679openalex-snapshot
Symmetry, Conjugated System, and N-oxides in 2,4,6-Trinitro-1,3,5-triazine-1,3,5-trioxides: A New Design Concept for Energetic Oxidizers
inferred← citeshttps://doi.org/10.1080/07370652.2024.2397946openalex-snapshot
Improved disposal security of 2,6-bis(picrylamino)-3,5-dinitropyridine via recrystallization
inferred← citeshttps://doi.org/10.1080/08927022.2012.708413openalex-snapshot
Theoretical studies on the structures, densities, detonation properties and thermal stability of 2,4,6-trinitropyridineN-oxide (TNPyO) and its derivatives
inferred← citeshttps://doi.org/10.1080/08927022.2020.1869733openalex-snapshot
Substituent effects on detonation properties and stability of energetic dipicrylamine derivatives from a theoretical study
inferred← citeshttps://doi.org/10.1080/10406638.2013.771377openalex-snapshot
Molecular Design of New Nitramine Explosive: 1,3,5,7-Tetraaza-1,2,3,5, 6,7-hexahydros-indacene Derivatives
inferred← citeshttps://doi.org/10.1080/10406638.2014.918552openalex-snapshot
DFT Studies on a Series of Nitramines Containing Pyridine Ring
inferred← citeshttps://doi.org/10.12677/cc.2020.44004openalex-snapshot
Progress in Heat-Resistant Explosives with Benzene Ring as Matrix
inferred← citeshttps://doi.org/10.3390/cryst14060513openalex-snapshot
Effect of Cubic Crystal Morphology on Thermal Characteristics and Mechanical Sensitivity of PYX
inferred← citeshttps://doi.org/10.3390/molecules28124735openalex-snapshot
Facile Recrystallization Process for Tuning the Crystal Morphology and Thermal Safety of Industrial Grade PYX
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