Keywords: گرمازدگی; Density functional calculations; Heats of formation; High-density energy compounds; Detonation properties; Bond energy;
مقالات ISI گرمازدگی (ترجمه نشده)
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Keywords: گرمازدگی; Heats of formation; Calorimetry; Europium alkoxides; EXAFS spectroscopy; CO2
A study of Aln (n = 5, 6) cluster bonding with some intermediate products of energetic materials
Keywords: گرمازدگی; Al cluster; Interaction; Intermediate product of energetic materials; Heats of formation;
DFT studies on trinitromethyl- or dinitromethyl-modified derivatives of RDX and β-HMX
Keywords: گرمازدگی; Trinitromethyl or dinitromethyl group; Density functional theory; Heats of formation; Detonation properties; Strain energy; Bond dissociation energy;
Computational studies on thermodynamic properties, detonation properties and bond dissociation energies for polydifluoroaminopurine compounds
Keywords: گرمازدگی; Polydifluoroaminopurines; Density functional theory; Heats of formation; Detonation properties; Bond dissociation energy
Structure–property relationships of energetic nitrogen-rich salts composed of triaminoguanidinium or ammonium cation and tetrazole-based anions
Keywords: گرمازدگی; Density functional theory; Crystal density; Heats of formation; Detonation properties; Thermodynamics of salt formation
Heats of formation for the boronic acids R-B(OH)2 and boroxines R3B3O3 (RÂ =Â H, Li, HBe, H2B, H3C, H2N, HO, F, and Cl) calculated at the G2, G3, and G4 levels of theory
Keywords: گرمازدگی; Boroxines; Boronic acids; Heats of formation; G2; G3; G4;
Computational studies on the heats of formation, energetic properties, and thermal stability of energetic nitrogen-rich furazano[3,4-b]pyrazine-based derivatives
Keywords: گرمازدگی; Furazano[3,4-b]pyrazine derivatives; Density functional theory; Heats of formation; Detonation properties; Bond dissociation energy;
UV spectroscopy and heats of formation of CF3C(O)SH and CF3C(O)SCF3: A theoretical investigation
Keywords: گرمازدگی; UV-vis spectrum; Heats of formation; CF3C(O)SH; CF3C(O)SCF3; SC-NEVPT2/CASSCF; DFT calculations;
Theoretical calculations applied to the study of the energetics of reactions of methamphetamine synthesis and to the characterization of reactants, products and by-products
Keywords: گرمازدگی; 4-methylenedioxyphenyl-2-propanone; MDMA (3,4 methylene dioxymethamphetamine); Density functional calculations; Infrared spectroscopy; Ab initio calculations; Heats of formation; Energy conversion
Density functional theory studies of energetic nitrogen-rich derivatives of substituted carbon-bridged diiminotetrazoles
Keywords: گرمازدگی; Diiminotetrazole derivatives; Density functional theory; Heats of formation; Bond dissociation energy; Detonation properties;
Thermochemical parameters of caffeine, theophylline, and xanthine
Keywords: گرمازدگی; Caffeine; Theophylline; Xanthine; Uracils; Imidazoles; Heats of formation; Ionization energies; Quantum chemical calculations
Heats of formation of cyano derivatives from ab initio and DFT calculations
Keywords: گرمازدگی; Heats of formation; Cyano derivatives; Calculation;
A comparison of high-level theoretical methods to predict the heats of formation of azo compounds
Keywords: گرمازدگی; Azo compounds; Heats of formation; Gaussian-n; Complete basis set; Atomization scheme;
A screened hybrid density functional study on energetic complexes: Cobalt, nickel and copper carbohydrazide perchlorates
Keywords: گرمازدگی; Primary explosives; Density functional theory; Electronic structure; Heats of formation; Impact sensitivity;
First-principle studies of Ca–X (X=Si,Ge,Sn,Pb) intermetallic compounds
Keywords: گرمازدگی; Intermetallics; Band structures; Elastic properties; Heats of formation; First-principle calculations
Thermochemical properties, electronic structure and bonding of mixed lithium boron clusters (BnLi, n = 1-8) and their anions
Keywords: گرمازدگی; Boron clusters; Mixed lithium boron clusters; Ab initio calculations; Heats of formation; Normalized resonance energy;
New molecular species of potential interest to interstellar chemistry: A theoretical study of MgSiN, MgNSi and related species
Keywords: گرمازدگی; MgSiN; MgNSi; Heats of formation; Ionisation energies; Proton affinities; Bond dissociation energies; Reaction enthalpies; Ab initio study;
First-principles studies of Al–Ni intermetallic compounds
Keywords: گرمازدگی; Nickel aluminides; Mechanical properties; Electrical properties; First-principle electron theory; Heats of formation; Multi-materials systems
Computational study of substituted 2,2â²-bi-1H-imidazole as high energetic materials
Keywords: گرمازدگی; Substituted 2,2â²-bi-1H-imidazole; Density functional theory; Isodesmic reaction; Heats of formation; Intramolecular group interaction; Bond dissociation energy;
A density functional study of substituted pyrazole derivatives
Keywords: گرمازدگی; Substituted pyrazole; Density functional theory; Isodesmic reaction; Heats of formation; Bond dissociation energy;
Theoretical investigation on the heats of formation and the interactions among the azido groups in polyazidoprismanes C6H6ân(N3)n (n = 1-6)
Keywords: گرمازدگی; Polyazidoprismanes; Heats of formation; Isodesmic reaction; Group interactions; Density functional theory;
Theoretical study for high-energy-density compounds from cyclophosphazene III. A quantum chemistry study: High nitrogen-contented energetic compound of 1,1,3,3,5,5,7,7-octaazido-cyclo-tetraphosphazene: N4P4(N3)8
Keywords: گرمازدگی; Vibrational frequencies; NBO population analysis; Heats of formation; 1,1,3,3,5,5,7,7- Octaazido-cyclo-tetraphosphazene (N4P4(N3)8);
Thiothionyl bromide (SSBr2): The elusive isomer of dibromodisulfane (BrSSBr)
Keywords: گرمازدگی; Thiothionyl bromide; Dibromodisulfane; Vibrational spectra; Structures; Heats of formation; Heat of reaction; Gibbs free energy; Rate constant for isomerization; Ab initio CCSD(T) calculations;
Density functional theory study of piperidine and diazocine compounds
Keywords: گرمازدگی; Heats of formation; Density functional theory; Isodesmic reaction; Bond dissociation energy; Detonation properties; Piperidine and diazocine compounds;
An ab initio study of possible pathways in the thermal decomposition of NaAlH4
Keywords: گرمازدگی; Hydrogen storage; Crystals; Heats of formation;
Theoretical study of structures and properties of cyclobutadiene, cyclopentadiene and benzene and their nitrogen isoelectronic equivalents
Keywords: گرمازدگی; Cyclobutadiene; Cyclopentadiene; Benzene; Nitrogen isoelectronic equivalent; Density functional theory; Energy; Heats of formation;
A G3B3 study of N4H4 isomers
Keywords: گرمازدگی; N4H4 isomers; High-energy-density materials; Gaussian-3 theory; Structure; Stability; Heats of formation; Tautomerism;
DFT investigation on heats of formation and group interactions of polyisocyanoadamantanes with respect to isocyano substituents
Keywords: گرمازدگی; Polyisocyanoadamantanes; Heats of formation; Group interactions; Density functional theory; Isodesmic reactions;
Theoretical study on the thermodynamic properties of chlorophyll d-peptides coordinating ligand
Keywords: گرمازدگی; Chlorophyll d; Synthetic Peptide; Heats of Formation; Molecular modelling
Dissociation dynamics and thermochemistry of chloroform and tetrachloroethane molecules studied by threshold photoelectron photoion coincidence
Keywords: گرمازدگی; Photoionization; Heats of formation; Chloroform; Tetrachloroethane; Coincidence
Heat of formations and group interactions of polydifluoroaminoadamantanes: First-principle predictions
Keywords: گرمازدگی; Polydifluoroaminoadamantane; Heats of formation; Interactions among the difluoroamino groups; Density functional theory; Isodesmic reactions; Bond-order;
Theoretical studies on heats of formation, group interactions, and bond dissociation energies in neopentyl difluoroamino compounds
Keywords: گرمازدگی; Neopentyl difluoroamino compounds; Heats of formation; Density functional theory; B3LYP and B3P86; Isodesmic reactions; Intramolecular group interaction; Bond dissociation energy;
A simple method for estimating the relative stabilities of compounds with the same empirical formula
Keywords: گرمازدگی; Stability; Empirical formula; Heats of formation; Energy;