Keywords: محاسبه شیمیایی کوانتومی; Mild steel; Inhibition; Polarization; EIS; Quantum chemical calculation;
مقالات ISI محاسبه شیمیایی کوانتومی (ترجمه نشده)
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Keywords: محاسبه شیمیایی کوانتومی; Poly (butylene succinate); Crystal transition; Terahertz spectroscopy; Raman spectroscopy; Quantum chemical calculation;
Keywords: محاسبه شیمیایی کوانتومی; sugar-based surfactant; alkylpolyethylene glycol ether surfactant; interfacial molecular array behavior; molecular dynamics simulation; quantum chemical calculation; foam property;
Keywords: محاسبه شیمیایی کوانتومی; Sulfate radical-advanced oxidation process; Dissolved oxygen; Organic micro-pollutants; Quantum chemical calculation; Thermodynamics and kinetics;
Keywords: محاسبه شیمیایی کوانتومی; Charge transfer; Density; Molecular dynamics simulation; Morpholinium-based; Protic ionic liquids; Quantum chemical calculation; Thermodynamic and transport properties;
Keywords: محاسبه شیمیایی کوانتومی; Electrochemical oxidation; Hydroquinone; Electron donating tendency; Quantum chemical calculation; Quinone;
Keywords: محاسبه شیمیایی کوانتومی; Coal flotation; Hydrophilic site; Quantum chemical calculation; Hydrogen bond energy; Wetting heat;
Keywords: محاسبه شیمیایی کوانتومی; VOCs; Preferential degradation; Integrated ST-PC technique; Quantum chemical calculation; Risk attenuation;
Keywords: محاسبه شیمیایی کوانتومی; Cyclic alkylperoxy radicals; Methylcyclohexane; Low temperature oxidation reactivity; Quantum chemical calculation; RRKM/master equation;
Keywords: محاسبه شیمیایی کوانتومی; Quantum chemical calculation; Molecular dynamics simulation; 1-Phenylethanone; 2-Phenyl-2-propanol; Isopropenylbenzene; Hydrogen bonding; Radial distribution function; Diffusion coefficient;
Keywords: محاسبه شیمیایی کوانتومی; Coal; Stress; Chemical structure; Mechanochemistry; Quantum chemical calculation;
Keywords: محاسبه شیمیایی کوانتومی; Corrosion inhibitor; Copper; Sulfuric acid; EIS; Quantum chemical calculation; Molecular dynamics simulation;
Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra
Keywords: محاسبه شیمیایی کوانتومی; Electronic absorption spectroscopy; Quantum chemical calculation; Multivariate analysis; Chemometrics; Bromthymol blue; Structural analysis;
Keywords: محاسبه شیمیایی کوانتومی; Anticancer drugs wastewater treatment; 5-Fluoro-2-Methoxypyrimidine; Electrochemical oxidation; tubular porous electrode electrocatalytic reactor; Quantum chemical calculation;
Keywords: محاسبه شیمیایی کوانتومی; Corrosion inhibition; Quantum chemical calculation; DFT; Monte Carlo simulations;
Keywords: محاسبه شیمیایی کوانتومی; Flame retardant; Polystyrene; Phosphorus; Disulfides; Synergism; Quantum chemical calculation;
Keywords: محاسبه شیمیایی کوانتومی; Benzyl-substituted flavone; Acidic rearrangement of benzyl group; Regioselectivity; Quantum chemical calculation
Keywords: محاسبه شیمیایی کوانتومی; Uracil; Thymine; Thermochemistry; Enthalpy of formation; Enthalpy of sublimation; Vapour pressure; Quantum chemical calculation
Keywords: محاسبه شیمیایی کوانتومی; Quantum chemical calculation; Triphenylamine; Chalcone; Electrochemistry; Electrochromism; Spectroelectrochemical
Keywords: محاسبه شیمیایی کوانتومی; Ion mobility spectrometry; Negative mode; Ion cluster formation; Pulsed electron beams; Quantum chemical calculation; Cluster stabilization energy
Keywords: محاسبه شیمیایی کوانتومی; FTIR spectroscopy; Quantum chemical calculation; Raman spectroscopy; X-ray diffraction; Whewellite; Weddellite
Keywords: محاسبه شیمیایی کوانتومی; Electron beam irradiation; Porous systems; Cryogels; Hyaluronan; Quantum chemical calculation; Electron paramagnetic resonance spectroscopy
Keywords: محاسبه شیمیایی کوانتومی; Active carbon; Oxidized carbon; Solid acid catalyst; Quantum chemical calculation; Sulfonated carbonaceous material; Phosphorylated carbon; Partially pyrolised organic compound; Catalytic conversion biobased raw material
Keywords: محاسبه شیمیایی کوانتومی; Pyrrole precursor; Spectral analysis; Structural elucidation; Chemical reactivity; Hydrogen bonding; Quantum chemical calculation
Keywords: محاسبه شیمیایی کوانتومی; Ionic liquid [C4mim][AlCl4]; Benzene-cyclohexane separation; COSMO-RS; Quantum chemical calculation; Process simulation;
Keywords: محاسبه شیمیایی کوانتومی; Ionic liquid [C4mim][AlCl4]; Benzene-cyclohexane separation; COSMO-RS; Quantum chemical calculation; Process simulation;
Keywords: محاسبه شیمیایی کوانتومی; Quantum chemical calculation; Trifluoromethanesulfonate; Chemical degradation; Trace radical; Hydrogen fluoride; Bond dissociation energy;
Keywords: محاسبه شیمیایی کوانتومی; Merocyanine; Electronic structure; Solvatochromism; Quantum chemical calculation; TDDFT
Keywords: محاسبه شیمیایی کوانتومی; Silica membrane; Triphenylmethoxysilane; Chemical vapor deposition; Quantum chemical calculation; Pore size control
Enhanced corrosion inhibition performance of novel modified polyaspartic acid on carbon steel in HCl solution
Keywords: محاسبه شیمیایی کوانتومی; Modified polyaspartic acid; Carbon steel; Corrosion; Electrochemical measurements; Quantum chemical calculation;
On the solvation of hydronium by carbon dioxide: Structural and infrared spectroscopic study of (H3O+)(CO2)n
Keywords: محاسبه شیمیایی کوانتومی; Hydronium; Carbon dioxide; Solvation; Infrared photodissociation spectroscopy; Quantum chemical calculation;
Investigation on pyrolysis mechanism of guaiacol as lignin model compound at atmospheric pressure
Keywords: محاسبه شیمیایی کوانتومی; Guaiacol; Lignin model compound; Pyrolysis; Mass spectrometry; Quantum chemical calculation;
Spectra-structure correlations in NIR region: Spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol
Keywords: محاسبه شیمیایی کوانتومی; Near-infrared spectroscopy; Alcohols; Phenols; Quantum chemical calculation; Overtones; Combination modes; Time-independent vibrational Schrödinger equation; Spectra-structure correlation; Anharmonic spectra;
Comparison of two Schiff bases containing O-methyl and nitro substitutes for corrosion inhibiting of mild steel in 1â¯M HCl solution
Keywords: محاسبه شیمیایی کوانتومی; Corrosion inhibitors; Mild steel; Electrochemical measurement; Quantum chemical calculation; Molecular dynamics simulation;
Hydrogen shift isomerizations in the kinetics of the second oxidation mechanism of alkane combustion. Reactions of the hydroperoxypentylperoxy OOQOOH radical
Keywords: محاسبه شیمیایی کوانتومی; Hydroperoxyalkylperoxy; Autoignition; Quantum chemical calculation; Kinetics;
Surface protection activities of some 6-substituted 3-chloropyridazine derivatives for mild steel in 1â¯M hydrochloric acid: Experimental and theoretical studies
Keywords: محاسبه شیمیایی کوانتومی; Corrosion inhibition; Electrochemical techniques; Quantum chemical calculation; Mild steel; Adsorption; Monte Carlo simulations;
Comparative studies of two benzaldehyde thiosemicarbazone derivatives as corrosion inhibitors for mild steel in 1.0â¯M HCl
Keywords: محاسبه شیمیایی کوانتومی; Mild steel; Acid corrosion; Inhibitor; EIS; Quantum chemical calculation;
Non-toxic Schiff bases as efficient corrosion inhibitors for mild steel in 1Â M HCl: Electrochemical, AFM, FE-SEM and theoretical studies
Keywords: محاسبه شیمیایی کوانتومی; Mild steel; Acid corrosion; EIS; Polarisation; FE-SEM; AFM; Quantum chemical calculation; Molecular dynamic simulation;
Electrochemical treatment of flutriafol wastewater using a novel 3D macroporous PbO2 filter: Operating parameters, mechanism and toxicity assessment
Keywords: محاسبه شیمیایی کوانتومی; Flutriafol; Electrochemical oxidation; PbO2 filter; Mass transfer; Quantum chemical calculation;
Terpenoids from Curcuma wenyujin increased glucose consumption on HepG2 cells
Keywords: محاسبه شیمیایی کوانتومی; Sesquiterpenoid; Curcuma wenyujin; Quantum chemical calculation; Glucose consumption;
Intramolecular inversions, structure and conformational behavior of gaseous and liquid N-cyanopiperidine. Comparison with other 1-cyanoheterocyclohexanes
Keywords: محاسبه شیمیایی کوانتومی; N-Cyanopiperidine; Conformational analysis; Gas-phase electron diffraction; IR spectra; Quantum chemical calculation;
Spectroscopic, optical, DNA, antimicrobial and density functional theory studies of 5-Bromo-2-(trifluoromethyl)pyridine
Keywords: محاسبه شیمیایی کوانتومی; Quantum chemical calculation; FT-IR; NLO; NBO; Antimicrobial activity; DNA;
Antioxidant properties of several caffeic acid derivatives: AÂ theoretical study
Keywords: محاسبه شیمیایی کوانتومی; Computational chemistry; Quantum chemical calculation; Radical; Caffeic acid; Polyphenol; M05-2X;
Structure-property relationship of 3-(4-substituted benzyl)-1,3-diazaspiro[4.4]nonane-2,4-diones as new potentional anticonvulsant agents. An experimental and theoretical study
Keywords: محاسبه شیمیایی کوانتومی; Spirohydantoin; Absorption spectra; Crystal structure; Substituent effect; Quantum chemical calculation; Lipophilicity;
Pyrimidine derivatives as novel acidizing corrosion inhibitors for N80 steel useful for petroleum industry: A combined experimental and theoretical approach
Keywords: محاسبه شیمیایی کوانتومی; N80 steel; SEM; AFM; Pyrimidine derivatives; Quantum chemical calculation;
Experimental and theoretical investigation of the inhibitory effect of new pyridazine derivatives for the corrosion of mild steel in 1Â M HCl
Keywords: محاسبه شیمیایی کوانتومی; Corrosion inhibition; Pyridazine derivatives; Mild steel; Electrochemical techniques; Quantum chemical calculation; Molecular dynamic simulation;
Investigations into inward positioned 3,3â²-Dihexylditheinylbenzothiadiazole (DTBTh)-Benzodithiophene (BDT) based polymer solar cells by controlling molecular weight and alkyl side chain
Keywords: محاسبه شیمیایی کوانتومی; Inward positioned BT; Polymer solar cells; BDT-BT polymers; Quantum chemical calculation;
Sodium dodecyl benzene sulfonate as a sustainable inhibitor for zinc corrosion in 26% NH4Cl solution
Keywords: محاسبه شیمیایی کوانتومی; Zinc; Corrosion inhibitor; Battery; Electrochemistry; Quantum chemical calculation;
Synthesis, structural characterization and quantum chemical calculations on 1-(isomeric methylbenzoyl)-3-(4-trifluoromethylphenyl)thioureas
Keywords: محاسبه شیمیایی کوانتومی; 1-(isomeric methylbenzoyl)-3-(4-trifluoromethylphenyl)thioureas; X-ray single crystal analysis; Quantum chemical calculation; Hydrogen bonds; Hirshfeld surface;
Keto-enol heterocycles as new compounds of corrosion inhibitors for carbon steel in 1Â M HCl: Weight loss, electrochemical and quantum chemical investigation
Keywords: محاسبه شیمیایی کوانتومی; Keto-enol derivatives; Carbon steel; Weight loss; Electrochemical; Quantum chemical calculation; Monte Carlo simulation;