Keywords: محاسبات کوانتومی شیمیایی; Alkyl lactates; Vapour pressures; Enthalpy of vaporisation; Enthalpy of formation; Enthalpy of reaction; Quantum-chemical calculations;
مقالات ISI محاسبات کوانتومی شیمیایی (ترجمه نشده)
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Keywords: محاسبات کوانتومی شیمیایی; Pyrazole derivatives; LOHC; Vapor pressure measurements; Solution calorimetry; Enthalpy of vaporization; Enthalpy of formation; Quantum-chemical calculations;
Keywords: محاسبات کوانتومی شیمیایی; Molecular modeling; Peptide nanotubes; Quantum-chemical calculations; Ferroelectricity; Photo-induced effects; Photoluminescence;
Keywords: محاسبات کوانتومی شیمیایی; Equilibrium constant; PC-SAFT; Enthalpy of formation; Enthalpy of vaporization; Vapor pressure measurements; Quantum-chemical calculations;
Keywords: محاسبات کوانتومی شیمیایی; Diphenyl oxide; Vapour pressure measurements; Enthalpy of vaporisation; Enthalpy of formation; Quantum-chemical calculations; Thermodynamic properties;
Keywords: محاسبات کوانتومی شیمیایی; Bond strengths; Stretching frequencies; Carbenes; Enthalpies of formation; Structures; Quantum-chemical calculations;
Keywords: محاسبات کوانتومی شیمیایی; Biphenyl; Vapor pressure measurements; Enthalpy of sublimation/vaporization; Enthalpy of formation; Quantum-chemical calculations; Thermodynamic properties;
Keywords: محاسبات کوانتومی شیمیایی; Rochelle salt; ATR-FTIR; Laser-induced copper deposition; Tartrate copper complex; Quantum-chemical calculations;
Keywords: محاسبات کوانتومی شیمیایی; Polysulfur derivatives; Diradical sulfur chains; Super oxide anion radical; Sulfur metabolism; Quantum-chemical calculations;
Keywords: محاسبات کوانتومی شیمیایی; Nitrotoluenes; Enthalpy of vaporization; Vapour pressure measurements; Enthalpy of combustion; Enthalpy of formation; Quantum-chemical calculations;
Keywords: محاسبات کوانتومی شیمیایی; Nitroalkanes; Enthalpy of vaporization; Vapor pressure measurements; Enthalpy of formation; Quantum-chemical calculations;
Keywords: محاسبات کوانتومی شیمیایی; Chalcogenide semiconductor glasses; Defect; Valence alteration pair; Dipole; Quantum-chemical calculations;
Keywords: محاسبات کوانتومی شیمیایی; Salicylic acid; Microcapsule; Release performance; Antibacterial activity; Quantum-chemical calculations
Keywords: محاسبات کوانتومی شیمیایی; Equilibrium constant; ePC-SAFT; Thermochemistry; Enthalpy of formation; Quantum-chemical calculations
Keywords: محاسبات کوانتومی شیمیایی; Diamond lattice; Negative muon; Positively charged radiation defect; Quantum-chemical calculations; Radiation transition rate
Keywords: محاسبات کوانتومی شیمیایی; Enthalpy of formation; Enthalpy of vaporisation; Combustion calorimetry; Vapour pressure measurements; Anisole derivatives; Quantum-chemical calculations;
Keywords: محاسبات کوانتومی شیمیایی; Glycerol; Vapor pressure measurements; Enthalpy of vaporization; Enthalpy of formation; Quantum-chemical calculations; Thermodynamic properties; Entropy
Keywords: محاسبات کوانتومی شیمیایی; Hematoxylin; Synthetic fulvic acid; Spectroscopic properties; Quantum-chemical calculations;
Keywords: محاسبات کوانتومی شیمیایی; Enthalpy of formation; Enthalpy of vaporisation; Combustion calorimetry; Vapour pressure measurements; Diols; Quantum-chemical calculations; Thermodynamic properties;
Keywords: محاسبات کوانتومی شیمیایی; Polymethine dyes; Fluorinated polymethine dyes; Thia- and quinocyanines with fluorinated polymethine chain; Electron transitions; Absorption spectra, fluorescence anisotropy; Quantum-chemical calculations
Keywords: محاسبات کوانتومی شیمیایی; Benzoic acid derivatives; Vapor pressure measurements; Enthalpy of sublimation; Enthalpy of vaporization; Enthalpy of fusion; Enthalpy of formation; Quantum-chemical calculations; Group-additivity
Keywords: محاسبات کوانتومی شیمیایی; Squaraines; UV–Vis absorption; Quantum-chemical calculations; NMR spectroscopy
Keywords: محاسبات کوانتومی شیمیایی; 1,4-Dihydroisonicotinic acid; NMR; X-ray; Quantum-chemical calculations; Conformation
Keywords: محاسبات کوانتومی شیمیایی; 1-Ethyl-4-nitro-1,2,3-triazole; Thermodynamic properties; Heat capacity; Vapor pressure; Enthalpy of formation; Quantum-chemical calculations;
A theoretical study of the thermal stability of the FS(O2)OSO2 radical and the recombination kinetics with the FSO3 radical
Keywords: محاسبات کوانتومی شیمیایی; FSO3; FS(O2)OSO2; (FS(O2)O)2SO2; Quantum-chemical calculations; Transition state theory; Statistical adiabatic channel model;
Regiocontrolled N-, O- and C-methylation of 1-phenyl-3-polyfluoroalkyl-1H-pyrazol-5-ols
Keywords: محاسبات کوانتومی شیمیایی; 1H-pyrazol-5-ols; Methylation; Polyfluorinated antipyrine; Chemoselectivity; Quantum-chemical calculations; Analgesic activity;
Nitrogen-doped ZnS nanoparticles: Soft-chemical synthesis, EPR statement and quantum-chemical characterization
Keywords: محاسبات کوانتومی شیمیایی; ZnS nitridation; Chemical bath deposition; EPR spectroscopy; Quantum-chemical calculations;
Synthesis, structures and stereodynamic behavior of novel pentacoordinate (OâSi)-Chelate Difluoro(methyl)silylmethyl derivatives of amides and imides
Keywords: محاسبات کوانتومی شیمیایی; Pentacoordinated difluorosilanes; Synthesis; X-ray; Dynamic NMR; Permutational isomerization; Quantum-chemical calculations;
XeO3 adducts of pyridine, 4-dimethylaminopyridine, and their pyridinium salts
Keywords: محاسبات کوانتومی شیمیایی; N-base adducts of xenon trioxide; Noncovalent bonding; Single-crystal X-ray diffraction; Raman spectroscopy; Quantum-chemical calculations;
Neutral derivatives of Thioflavin T do not exhibit viscosity-dependent fluorescence
Keywords: محاسبات کوانتومی شیمیایی; Twisted intramolecular charge transfer; Fluorescent molecular rotor; Amyloid fibrils; Quantum-chemical calculations; Viscosity;
Quantum-chemical and kinetic study of the reactions of the ClSO2 radical with H, O, Cl, S, SCl and ClSO2 in the atmosphere of Venus
Keywords: محاسبات کوانتومی شیمیایی; ClSO2 reactions in Venus; Quantum-chemical calculations; Statistical adiabatic channel model calculations; Transition state theory calculations;
Structure and Electronic Properties of Nano-complex CCl4â¦Cr(AcacCl)3 on Evidence Derived from Vibrational Spectroscopy
Keywords: محاسبات کوانتومی شیمیایی; nano-complex; vibrational spectroscopy; quantum-chemical calculations;
Formation, thermal decomposition and atmospheric implications of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrates. A theoretical study
Keywords: محاسبات کوانتومی شیمیایی; Peroxynitrates; CF2(OH)CF2OONO2; CF3CF2OONO2; Quantum-chemical calculations; SACM/CT calculations;
Quantum chemical and kinetic study of the CCl2 self-recombination reaction
Keywords: محاسبات کوانتومی شیمیایی; CCl2; C2Cl4; Quantum-chemical calculations; Statistical adiabatic channel model/classical trajectory calculations; Recombination reactions;
From Ba3Ta5O14N to LaBa2Ta5O13N2: Decreasing the optical band gap of a photocatalyst
Keywords: محاسبات کوانتومی شیمیایی; Barium tantalum oxide; Oxide nitrides; Synthesis; Crystal structure; Quantum-chemical calculations; Photocatalysis;
Tautomeric equilibria in solutions of 1-methyl-2-phenacylbenzimidazoles
Keywords: محاسبات کوانتومی شیمیایی; Phenacylbenzimidazoles; Tautomerism; Substituent effect; Hydrogen bond; NMR; Quantum-chemical calculations;
Synthesis, characterization, thermal properties and theoretical investigation on Bis(guanidinium) 4,4â²- Azo-1H-1,2,4-triazol-5-one
Keywords: محاسبات کوانتومی شیمیایی; Nitrogen-rich triazolone-based heterocycles; Crystal structure; Thermal behavior; Non-isothermal decomposition kinetics; Quantum-chemical calculations;
The rotational spectrum of 17O2 up to the THz region
Keywords: محاسبات کوانتومی شیمیایی; 17O2 isotopologue; Rotational spectrum; Rotational and hyperfine parameters; Quantum-chemical calculations;
Synthesis, crystal structure, and photocatalytical properties of Ba3Ta5O14N
Keywords: محاسبات کوانتومی شیمیایی; Barium tantalum oxide; Oxide nitrides; Synthesis; Crystal structure; Quantum-chemical calculations; Photocatalysis
Structure of hydration shell of calcium cation by NMR relaxation, Car-Parrinello molecular dynamics and quantum-chemical calculations
Keywords: محاسبات کوانتومی شیمیایی; Hydration shells; Calcium cation; NMR relaxation; Car-Parrinello molecular dynamics; Quantum-chemical calculations;
Nature of the lowest electron transitions in styryl bases benzothiazole derivatives and analogues bearing para-methoxy and -trifluoromethyl substituents in phenylyne moiety
Keywords: محاسبات کوانتومی شیمیایی; Cyanine bases; Absorption; Quantum-chemical calculations; Electron structures; Electron transitions;
Spin-dependent effects in ethylene polymerization with bis(imino)pyridine iron(II) complexes
Keywords: محاسبات کوانتومی شیمیایی; Ethylene polymerization; Spin-catalysis; Spin-orbit coupling; Bis(imine)pyridyl iron(II) complexes; Quantum-chemical calculations; Brookhart-Gibson catalytic cycle
Li+ binding to fluorinated carbonate solvents studied by ab initio quantum chemical calculations
Keywords: محاسبات کوانتومی شیمیایی; Quantum-chemical calculations; Fluorinated carbonates; Lithium ion binding; Vibrational spectra;
Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
Keywords: محاسبات کوانتومی شیمیایی; SF5 radical; Rate coefficients; Quantum-chemical calculations; Transition state theory calculations; Statistical adiabatic channel model/classical trajectory calculations;
The semi-experimental equilibrium structures of AlCCH and AlNC
Keywords: محاسبات کوانتومی شیمیایی; Aluminum compounds; Quantum-chemical calculations; Rotational spectroscopy; Equilibrium structures;
Experimental and theoretical study of the influence of peripheral environment on magnetic properties of tetranuclear manganese skeleton in new representatives of calix[4]arene-containing [MnII2 MnIII2] clusters
Keywords: محاسبات کوانتومی شیمیایی; Polynuclear complexes of manganese; Molecular magnets; Calix[4]arenes; X-ray analysis; SQUID magnetometry; Quantum-chemical calculations
Benchmark thermodynamic properties of alkanediamines: Experimental and theoretical study
Keywords: محاسبات کوانتومی شیمیایی; Amines; Enthalpy of vaporization; Vapor pressure measurements; Enthalpy of formation; Entropy; Quantum-chemical calculations; Thermodynamic properties
Quantum chemical characterization of the CF2(OH)CF2OONO2 and CF3CF2OONO2 peroxynitrates and related radicals
Keywords: محاسبات کوانتومی شیمیایی; CF2(OH)CF2OONO2; CF3CF2OONO2; Fluorinated peroxynitrates; Quantum-chemical calculations; Enthalpy of formation;
Solvation quantities from a COSMO-RS equation of state
Keywords: محاسبات کوانتومی شیمیایی; Hydration; Equation-of-state; Cavitation; Quantum-chemical calculations; Sigma profiles;
On the nature of the lowest electron transitions in the borine dye derivatives benz[cd]indole
Keywords: محاسبات کوانتومی شیمیایی; Cyanine dyes; Electron transitions; Fluorescence and absorption spectra; Quantum-chemical calculations; OLED; Boron complexes