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DFT Studies on a High Energy Density Cage Compound 4-Trinitroethyl-2,6,8,10,12-pentanitrohezaazaisowurtzitane
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Octanitrocubane: A New Nitrocarbon
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Energetic Nitrogen‐Rich Salts and Ionic Liquids
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Über Verbindungen mit Urotropin‐Struktur, XVI. Beiträge zur Chemie der Adamantyl‐(1)‐Derivate
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Molecular Packing Prediction and Periodic Calculations on Three Polynitroadamantanes as Potential High Energy Density Compounds
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CL‐20 performance exceeds that of HMX and its sensitivity is moderate
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Studies of Novel Heterocyclic Insensitive High Explosive Compounds: Pyridines, Pyrimidines, Pyrazines and Their Bicyclic Analogues
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New statistical data on the topology of homomolecular organic crystals
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Computational analysis of some properties associated with the nitro groups in polynitroaromatic molecules
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Synthesis of two new cage molecules containing trinitromethyl group
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A review of advanced high performance, insensitive and thermally stable energetic materials emerging for military and space applications
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Strain energies of cubane derivatives with different substituent groups
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Density functional calculations of bond dissociation energies for removal of the nitrogen dioxide moiety in some nitroaromatic molecules
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Prospects of fused polycyclic nitroazines as thermally insensitive energetic materials
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Computation of the heats of formation of cyclopropane and cyclobutane derivatives using density functional theory methods
inferredcites →https://doi.org/10.1016/s0166-1280(97)00052-3openalex-snapshot
The density functional theory evaluation of the heats of formation of some aromatic compounds through the isodesmic approach
inferredcites →https://doi.org/10.1016/s0166-1280(98)00136-5openalex-snapshot
Computational investigation of the structures and relative stabilities of amino/nitro derivatives of ethylene
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On the structure and thermochemistry of hydrogen dinitramide
inferredcites →https://doi.org/10.1021/j100268a030openalex-snapshot
Mechanism of decomposition of nitroaromatics. Laser-powered homogeneous pyrolysis of substituted nitrobenzenes
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Ab initio heats of formation of medium-sized hydrocarbons. The heat of formation of dodecahedrane
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Polyazapolycyclics by condensation of aldehydes with amines. 2. Formation of 2,4,6,8,10,12-hexabenzyl-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.05.9.03,11]dodecanes from glyoxal and benzylamines
inferredcites →https://doi.org/10.1021/jp020607xopenalex-snapshot
Estimation of C−C Bond Dissociation Enthalpies of Large Aromatic Hydrocarbon Compounds Using DFT Methods
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/jp066833eopenalex-snapshot
DFT Studies on the Four Polymorphs of Crystalline CL-20 and the Influences of Hydrostatic Pressure on ε-CL-20 Crystal
inferredcites →https://doi.org/10.1021/jp9071839openalex-snapshot
Quantum-Chemical Studies on Hexaazaisowurtzitanes
inferredcites →https://doi.org/10.1021/jp980939vopenalex-snapshot
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
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Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties of C–H–N–O Explosives
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inferredcites →https://doi.org/10.1107/s0108767388004933openalex-snapshot
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inferredcites →https://doi.org/10.1107/s0108768191014726openalex-snapshot
The perils of Cc: comparing the frequencies of falsely assigned space groups with their general population
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/10.1039/c9nj03220gopenalex-snapshot
The effect of nitro groups on N 2 extrusion from aromatic azide-based energetic materials
inferred← citeshttps://doi.org/10.1039/d0nj01453bopenalex-snapshot
Energetic N -azidomethyl derivatives of polynitro hexaazaisowurtzitanes series: CL-20 analogues having the highest enthalpy
inferred← citeshttps://doi.org/10.1039/d1nj00738fopenalex-snapshot
Effect of multiple oxadiazole rings with nitro and nitramino functionalities on energetic properties: computational analysis of the structure–property relationship
inferred← citeshttps://doi.org/10.1039/d1ta08866aopenalex-snapshot
Energetic alkylnitramine-functionalized pentanitro hexaazaisowurtzitanes: towards advanced less sensitive CL-20 analogues
inferred← citeshttps://doi.org/10.1039/d2nj02838gopenalex-snapshot
Design and computational insight into two novel CL-20 analogues, BNMTNIW and BNIMTNIW: high performance energetic materials
inferred← citeshttps://doi.org/10.1039/d3mh01381bopenalex-snapshot
Pushing the limits of the heat of detonation via the construction of polynitro bipyrazole
inferred← citeshttps://doi.org/10.1039/d5dt00237kopenalex-snapshot
A high-density energetic ammonium salt via a polynitropyrazolate counteranion
inferred← citeshttps://doi.org/10.1039/d5ra01604eopenalex-snapshot
Design and computational screening of high-energy, low-sensitivity bistetrazole-based energetic molecules
inferred← citeshttps://doi.org/10.1063/1674-0068/cjcp2012218openalex-snapshot
Design and selection of high energy materials based on 4,8-dihydrodifurazano[3,4-b,e]pyrazine
inferred← citeshttps://doi.org/10.1080/00268976.2013.829588openalex-snapshot
DFT studies on a high-energy density cage compound 1, 3, 5, 7, 9, 11-hexo(N(CH3)NO2)-2, 4, 6, 8, 10, 12-hexaazatetracyclo[5, 5, 0, 0, 0] dodecane
inferred← citeshttps://doi.org/10.1080/00268976.2023.2233646openalex-snapshot
Theoretical study into structure-properties relationship on energetic derivatives coupling by nitroimidazoles and polynitrobenzenes
inferred← citeshttps://doi.org/10.1080/00268976.2024.2374033openalex-snapshot
Theoretical investigation of the nitro-and amino-substituted 4-(1H-1,2,4-triazole-1-yl) pyrimidine
inferred← citeshttps://doi.org/10.1080/07370652.2012.725121openalex-snapshot
Nitro Derivatives of 1,3,5-Triazepine as Potential High-Energy Materials
inferred← citeshttps://doi.org/10.1080/07391102.2023.2248262openalex-snapshot
Computational evaluation of quinones of Nigella sativa L. as potential inhibitor of dengue virus NS5 methyltransferase
inferred← citeshttps://doi.org/10.1080/07391102.2023.2251069openalex-snapshot
Selected phytochemicals of Momordica charantia L. as potential anti-DENV-2 through the docking, DFT and molecular dynamic simulation
inferred← citeshttps://doi.org/10.1080/08927022.2016.1244606openalex-snapshot
Theoretical design and characterisation on the fluorinated nitrophenyl azidotriazoles
inferred← citeshttps://doi.org/10.1088/1361-648x/ab9f4eopenalex-snapshot
Structural, elastic, vibrational and optical properties of energetic material octanitrocubane studied from first-principles theory
inferred← citeshttps://doi.org/10.1139/cjc-2012-0468openalex-snapshot
Computational studies on a high density cage compound hexanitrohexaazaisowurtzitane derivative
inferred← citeshttps://doi.org/10.1139/cjc-2013-0321openalex-snapshot
Theoretical investigations on heat of formation, detonation performance, and pyrolysis mechanism of 1,3,5,7,9,11-hexo(nitramine)-2,4,6,8,10,12- hexaazatetracyclo[5,5,0,0,0]dodecane
inferred← citeshttps://doi.org/10.1139/cjc-2013-0359openalex-snapshot
Comparative theoretical studies of dinitromethyl- or trinitromethyl-modified derivatives of CL-20
inferred← citeshttps://doi.org/10.1139/cjc-2015-0266openalex-snapshot
Comparing the performance of aliphatic azido nitramines, nitrate esters, and nitro compounds: theoretical design and investigation
inferred← citeshttps://doi.org/10.1139/cjc-2017-0312openalex-snapshot
Molecular design on a new family of azaoxaadamantane cage compounds as potential high-energy density compounds
inferred← citeshttps://doi.org/10.18596/jotcsa.287301openalex-snapshot
Theoretical studies on the thermodynamic properties and detonation properties of cyclotrimethylene trinitramine (RDX) with aluminum and boron metals.
inferred← citeshttps://doi.org/10.2139/ssrn.5244285openalex-snapshot
Substituent Effects of Nitroaromatic Compounds on Stacking Topology and Detonation Properties of Dnbt-Based Cocrystal Explosives
inferred← citeshttps://doi.org/10.3390/ma18132995openalex-snapshot
Substituent Effects on Crystal Engineering of DNBT-Based Energetic Cocrystals: Insights from Multiscale Computational Analysis
inferred← citeshttps://doi.org/10.3390/ma18133004openalex-snapshot
The Synthesis, Structure, and Properties of a Polynitro Energetic Complex with a Hexaamminecobalt(III) Ion as a Stabilizing Core
inferred← citeshttps://doi.org/10.3390/molecules26237199openalex-snapshot
Computational Design of High Energy RDX-Based Derivatives: Property Prediction, Intermolecular Interactions, and Decomposition Mechanisms
inferred← citeshttps://doi.org/10.5012/bkcs.2012.33.6.1913openalex-snapshot
Theoretical Studies on Nitramine Explosives with -NH2and -F Groups
inferred← citeshttps://doi.org/10.5012/bkcs.2014.35.4.1043openalex-snapshot
DFT Studies on Two Novel Explosives Based on the Guanidine-Fused Bicyclic Structure
inferred← citeshttps://doi.org/10.7598/cst2015.1125openalex-snapshot
A Theoretical Investigation of Potential High Energy Density Compounds of Keto RDX Derivatives with -NO2 and -F Groups
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