Keywords: گرما تشکیل شده; Enthalpy of formation; Heat of formation; Error-cancelling balanced reactions; Validation; Big data; Data consistency;
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Keywords: گرما تشکیل شده; Enthalpy of formation; Heat of formation; Error-cancelling balanced reactions; Big data; Validation;
Keywords: گرما تشکیل شده; Calorimetry; Heat capacity; Entropy; Heat of formation; Selenite; Zinc; Cadmium;
A photoionization study of 2-propyl and t-butyl radicals
Keywords: گرما تشکیل شده; Threshold photoelectron spectroscopy; Synchrotron radiation; Iso-propyl; Tert-butyl; Ionization energy; Heat of formation; Thermochemistry; Combustion; Intermediates;
Keywords: گرما تشکیل شده; Energy of combustion; Heat of formation; Heat capacity; 2-Oxazolidinone; 3-Acetyl-2-oxazolidinone
Keywords: گرما تشکیل شده; Heat of formation; Dicyclopentadiene; Isomers; Computational chemistry;
Keywords: گرما تشکیل شده; Heat of formation; High-nitrogen content materials; New energetic materials; Molecular structure; Quantitative structure-property relationships
Keywords: گرما تشکیل شده; Energy of combustion; Heat of formation; Heat capacity; Atomization method; Enthalpic differences;
Keywords: گرما تشکیل شده; Kinetics; Rate constant; Acetaminophen; FT-IR; Heat of formation
Keywords: گرما تشکیل شده; Solubility product; Heat of formation; Lead xanthates; Sulfide flotation; Microcalorimetry
Keywords: گرما تشکیل شده; âHf; heat of formation; AFVs; armour fighting vehicles; AP; ammonium nitrate; APFSDS; armour piercing fin stabilised discarding sabot; ATEC; acetyl triethyl citrate; C/M ratio; charge to mass ratio; CAB; cellulose acetate butyrate; CL-20; 2,4,6,8,10,12-
Keywords: گرما تشکیل شده; Di-1H-1,3,4-triazole; Density functional theory; Heat of formation; Detonation velocity; Detonation pressure
Keywords: گرما تشکیل شده; Heat of formation; Homodesmotic reaction; DFT; MP2;
Keywords: گرما تشکیل شده; Density functional theory; Pyrazine; Heat of formation; Detonation performance; Thermal stability;
Cohesion properties of W-ZrC interfaces from first principles calculation
Keywords: گرما تشکیل شده; W-ZrC interface; Heat of formation; Interface strength; First principles calculation;
Investigations on calculation of heat of formation for multi-element AB5-type hydrogen storage alloy
Keywords: گرما تشکیل شده; Metal hydride; AB5-type; Multi-element; Thermodynamic parameter; Heat of formation; Phenomenological formulae;
Heat of formation prediction by G4MP2-SFM schemes: An application to various nitroazole derivatives
Keywords: گرما تشکیل شده; Heat of formation; G4MP2-SFM; Nitroazole; Nonbonded interactions;
The values of ÎfG°T(Aln) (nâ¯=â¯3-10 atoms, Tâ¯â¤â¯3000â¯K), determined using the ROCBS-QB3 values of S°T(Aln) and of the corrected values of ÎfH°T(Aln)
Keywords: گرما تشکیل شده; Aln; Heat of formation; Free energy; Entropy; ROCBS-QB3; Correlation dependence;
Thermodynamic properties and stability of [B12Hx(CF3)12âX]2â anion complex
Keywords: گرما تشکیل شده; B12H122â; Fluorinated derivatives; Heat of formation; Entropy; Gibbs energy; DFT calculations;
A calorimetric investigation of A2[(UO2)2(WO5)O] compounds with AÂ =Â K, Rb and Cs and calculated phase relations in the K2WO4-UO3-H2O and K2MoO4-K2WO4-UO3-H2O systems
Keywords: گرما تشکیل شده; Calorimetry; Heat capacity; Entropy; Heat of formation; Actinides; Uranium; Tungsten; Thermodynamic modeling;
Conformational analysis and vibrational spectroscopy of a paracetamol analogous: 2-Bromo-N-(2-hydroxy-5-methylphenyl)-2-methylpropanamide
Keywords: گرما تشکیل شده; Acetaminophen; Stereoisomer; Regioisomer; Heat of formation;
Vibrational spectroscopy, intramolecular CH⋯O interaction and conformational analysis of 2,5-dimethyl-benzyl benzoate
Keywords: گرما تشکیل شده; Regioisomer; Benzyl benzoate; Conformational analysis; Heat of formation
Ab-initio study of half-metallic ferromagnetism in Co/Ni substituted Li2X (X=S, Se, Te) compounds
Keywords: گرما تشکیل شده; Ab-initio study; Half-metallic materials; Heat of formation; Dilute magnetic semiconductors; Electronic structure;
A calorimetric and thermodynamic investigation of A2[(UO2)2(MoO4)O2] compounds with AÂ =Â K and Rb and calculated phase relations in the system (K2MoO4Â +Â UO3Â +Â H2O)
Keywords: گرما تشکیل شده; Calorimetry; Heat capacity; Entropy; Heat of formation; Actinides; Uranium; Molybdenum; Thermodynamic modelling;
Magnetism, electronic structure and half-metallic property of transition metal (V, Cr, Mn, Fe, Co) substituted Zn3P2 dilute magnetic semiconductors: An ab-initio study
Keywords: گرما تشکیل شده; Ab-initio study; Zinc phosphide; Half-metallic materials; Heat of formation; Dilute magnetic semiconductors; Electronic structure;
Quantum-chemical design of tetrazolo[1,5-b][1,2,4,5]tetrazine based nitrogen-rich energetic materials
Keywords: گرما تشکیل شده; Tetrazole; Density functional theory; Heat of formation; Power index; Detonation properties;
Ab initio calculation of NbH phases with low H compositions
Keywords: گرما تشکیل شده; Nb–H phase; Heat of formation; Elastic properties; Electronic structure; Ab initio calculation
Comparative theoretical studies of energetic dodecahydrodiimidazo[4,5-b:4â²,5â²-e]pyrazine derivatives
Keywords: گرما تشکیل شده; Density functional theory (DFT); Dodecahydrodiimidazo[4,5-b:4â²,5â²-e]pyrazine derivatives; Heat of formation; Detonation properties; Thermal stability;
Half-metallic ferromagnetism in tetrahedrally coordinated compounds MGe (M = Ca, Sr and Ba): Ab initio calculations
Keywords: گرما تشکیل شده; Half-metallicity; Density-functional theory; Electronic structure; Heat of formation
Predicted specific heat behaviour of the polychlorinated dibenzofuran family from DFT analysis
Keywords: گرما تشکیل شده; Dibenzofuran; Chlorinated dibenzofuran; PCDF; Heat capacity; Entropy; Heat of formation
Heat capacity and thermodynamics of a synthetic two-line ferrihydrite, FeOOH·0.027H2O
Keywords: گرما تشکیل شده; Heat capacity; Heat of formation; Ferrihydrite; Thermodynamics; Iron oxide
First-principles calculations of Zn substitutions in Cu6Sn5
Keywords: گرما تشکیل شده; First-principles calculations; (Cu, Zn)6Sn5; Cu6(Sn, Zn)5; Heat of formation
A molecule containing a stable carbon atom with all four bonds directed toward the same side of the nucleus
Keywords: گرما تشکیل شده; Carbon atom with all four single bonds directed toward the same side of the nucleus; An isomer of dodecahedrane H@C20H19; B3LYP/6-311+G(d,p); Vibrational frequency; Heat of formation;
Computational studies on the triazole-based high energy materials
Keywords: گرما تشکیل شده; Density functional theory; Energetic materials; Triazole; Heat of formation; Electrostatic potential; Density;
Computational investigation of the peroxy radicals CH3S(O)nOO and the peroxynitrates CH3S(O)nOONO2 (n = 0, 1, 2)
Keywords: گرما تشکیل شده; Peroxy radicals; Peroxynitrates; Computational methods; Heat of formation;
Enthalpy of formation of Au–Sn intermetallic phases. Part II
Keywords: گرما تشکیل شده; Gold–tin system; Au–Sn; Intermetallics; Heat of formation; Solution calorimetry; Thermodynamic properties; DTA measurements
A theoretical prediction of thermodynamic properties of chlorine fluorides
Keywords: گرما تشکیل شده; Chlorine fluorides; G3; G3X; Heat of formation; Thermodynamic functions
Standard enthalpy of formation of disodium hydrogen phosphate hexahydrate and sodium diphosphate
Keywords: گرما تشکیل شده; Calorimetry; Thermochemistry; Heat of formation; Disodium hydrogen phosphate; Sodium diphosphate
Theoretical calculation of heats of formation, bond dissociation energies, and gas-phase acidities of fluoromethanes, chloromethanes, and eight other monoderivatives of methane
Keywords: گرما تشکیل شده; Heat of formation; Bond dissociation energy; Gas-phase acidity; Derivatives of methane;
Prediction of the condensed phase heat of formation of energetic compounds
Keywords: گرما تشکیل شده; Heat of formation; Condensed phase; Energetic compound; Molecular structure; Safety;
First-principles studies on structural and electronic properties of TaCr2 Laves phase
Keywords: گرما تشکیل شده; Laves phases; Ab initio calculation; Crystallography; Density of states; Heat of formation;
Thermodynamic properties of metal amides determined by ammonia pressure-composition isotherms
Keywords: گرما تشکیل شده; Hydrogen storage materials; Pressure-composition isotherms; Gas–solid reactions; Van’t Hoff plot; Heat of formation
Dissociation dynamics of energy-selected acetic acid ions: The gas phase heat of formation of the acetyl ion
Keywords: گرما تشکیل شده; TPEPICO; Dissociation onset; Statistical theory; Acetic acid; Acetyl ion; Heat of formation
Enthalpy of formation of intermetallic phases from the Au-Sn system
Keywords: گرما تشکیل شده; Gold-tin system; Au-Sn; intermetallics; Heat of formation; Solution calorimetry; Thermodynamic properties;
Computational studies on C24H8, C28H12, and C32H16 isomers in which the cubane, pentaprismane, or hexaprismane cages are linked by four CC bonds
Keywords: گرما تشکیل شده; C24H8; C28H12; C32H16; Parallel or perpendicular; Heat of formation;
Comparison of theoretical methods for assessing the heat of formation of C1 and C2 chlorofluorocarbons and hydrochlorofluorocarbons
Keywords: گرما تشکیل شده; Chlorofluorocarbons; Hydrochlorofluorocarbons; G3; Heat of formation; Atomization approach; Bond additive correction; Isodesmic reactions
Structural and heat of formation studies of halogenated methyl hydro-peroxides
Keywords: گرما تشکیل شده; Computational characterization; Halomethyl hydro-peroxides; Methyl haloperoxides; Heat of formation;
A DFT theoretical study of heats of formation and detonation properties of nitrogen-rich explosives
Keywords: گرما تشکیل شده; 3,6-Diazido-1,2,4,5-tetrazine; N-oxides of 3,3â²-azo-bis(6-amino-1,2,4,5-tetrazine); B3LYP method; Heat of formation; Detonation properties;
Energetic ionic salts based on nitrogen-rich heterocycles: A prospective study
Keywords: گرما تشکیل شده; Nitrogen-rich heterocycles; Heat of formation; Density; Spectroscopy;
Quantum-chemical calculations of spectroscopic, electric and thermochemical properties of some n-butyltin compounds
Keywords: گرما تشکیل شده; Organotin compounds; 119Sn NMR; Solvent effect; Heat of formation; Sn-H bond cleavage;