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New Atom/Functional Group Volume Additivity Data Bases for the Calculation of the Crystal Densities of C-, H-, N-, O-, F-, S-, P-, Cl-, and Br-Containing Compounds
Elusive contribution of the experimental surface molecular electrostatic potential and promolecule approximation in the empirical estimate of the crystal density
Intra- and intermolecular electrostatic interactions and their significance for the structure, acidity, and tautomerization behavior of trinitromethane
Reliable Prediction of Crystal Density of High Nitrogen-Containing Organic Fuels and Propellants as Powerful, Less Sensitive, Eco-Friendly Energetic Materials for Dependable Assessment of Their Performance
Assessment of Recent Researches for Reliable Prediction of Density of Organic Compounds as well as Ionic Liquids and Salts Containing Energetic Groups at Room Temperature
A New Design Strategy for Constructing Powerful Cage Energetic Compounds With Low Sensitivity: The Combination of a Nitrogen‐Rich Cage, Nitro Groups, and Amino Groups Based on a One‐Step Reaction With the Perfect Atomic Efficiency
Replacement of an Azide Group with Carbonyl‐Azide in Nitrogen‐Rich Energetic Materials: Searching for Possible Alternatives with a Computational Approach
Triazole‐Triazine‐Tetrazine Co‐Constructed Nitrogen‐Rich Covalent Organic Frameworks With Tunable H 2 O 2 Photosynthesis and Energetic Performance by Stepwise Oxidation Strategy
Theoretical studies on vibrational spectra, thermodynamic properties, detonation properties and pyrolysis mechanism for 1,2-bis(2,4,6-trinitrophenyl) hydrazine
Characterization of nitrogen-bridged 1,2,4,5-tetrazine-, furazan-, and 1H-tetrazole-based polyheterocyclic compounds: heats of formation, thermal stability, and detonation properties
Theoretical studies on the crystal structure, thermodynamic properties, detonation performance and thermal stability of cage-tetranitrotetraazabicyclooctane as a novel high energy density compound
Theoretical studies on the thermodynamic properties, densities, detonation properties, and pyrolysis mechanisms of trinitromethyl-substituted aminotetrazole compounds
Theoretical studies on vicinal-tetrazine compounds: furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β)
Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 1. Annulation with a triazole ring
Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 2. Annulation with a pyrazole ring
Comparative theoretical studies of differently bridged nitramino-substituted ditetrazole 2-N-oxides with high detonation performance and an oxygen balance of around zero
Computational study of the structure and properties of bicyclo[3.1.1]heptane derivatives for new high-energy density compounds with low impact sensitivity
Theoretical study on benzoheterocycle based energetic materials, effect of heterocyclic-fused, conjugation, hydrogen bond, and substitutional group on the detonation performance
Theoretical design of novel high energy metal complexes based on two complementary oxygen-rich mixed ligands of 4-amino-4H-1,2,4-triazole-3,5-diol and 1,1′-dinitramino-5,5′-bistetrazole
Theoretical insight into different energetic groups on the performance of energetic materials 2,5,7,9-tetranitro-2,5,7,9-tetraazabicyclo[4,3,0]nonane-8-one
Quantum chemical calculations based on 4,5-di(1,2,4-oxadiazol-3-yl)-2H-1,2,3-triazole and 3,3′ -(2H-1,2,3-triazole-4,5-diyl)-bis(1,2,4-oxadiazol-5(4H)-one) derivatives: a DFT study
Unveiling the potential of high-energy heat-resistant pyrazine, pyrimidine and pyridazine substituted tetranitrodibenzo-tetraazapentalene (TACOT) derivatives
Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, and nitroimidazoles and their N-oxides
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
Comparative theoretical studies on energetic substituted 1,2,4-triazole molecules and their corresponding ionic salts containing 1,2,4-triazole-based cations or anions
Computational study on the crystal structure, thermodynamic properties, detonation performance and pyrolysis mechanism of a novel high density cage compound 10-(5-nitrimino-1,2,3,4-tetrazol-1-yl)methyl-2,4,6,8,12-pentanitrohexaazaisowurtzitane
Density functional calculation on a high energy density compound having the formula C2OH4−n (NO2) n
showing the first 200 of 455
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