Keywords: محاسبه کوانتومی شیمی; Tetra-proline modified calix[4]arene bonded stationary phase; Hydrophilic interaction liquid chromatography; Retention mechanism; Quantum chemistry calculation;
مقالات ISI محاسبه کوانتومی شیمی (ترجمه نشده)
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Keywords: محاسبه کوانتومی شیمی; Isoprene; Hydroxyl radical; Ozone; NO3; Optical property; Quantum chemistry calculation;
Keywords: محاسبه کوانتومی شیمی; Zinc sulfide ores; Quantum chemistry calculation; Density functional theory; Oxidative leaching;
Keywords: محاسبه کوانتومی شیمی; Coal oxidation; Active sites; Quantum chemistry calculation; Activation energy; Chain reaction;
Keywords: محاسبه کوانتومی شیمی; First hyperpolarizability; Hemicyanine; Absorption spectra; Molecular frontier orbitals; Quantum chemistry calculation;
Keywords: محاسبه کوانتومی شیمی; HPMBP derivative; Potassium coordination polymer; Crystal structure; Water cluster; Quantum chemistry calculation
Keywords: محاسبه کوانتومی شیمی; Isomerization mechanism; Quantum chemistry calculation; Resourcization; Ammonium thiocyanate; Thiourea
Electrochemical oxidation of pyrrole, pyrazole and tetrazole using a TiO2 nanotubes based SnO2-Sb/3D highly ordered macro-porous PbO2 electrode
Keywords: محاسبه کوانتومی شیمی; Electrochemical oxidation; Quantum chemistry calculation; Ordered macro-porous electrode; Nitrogen-heterocyclic compounds;
Effect of fluorine substitution on the core geometry and refractive indices in biphenyl-cyclohexane liquid crystals: A DFT study
Keywords: محاسبه کوانتومی شیمی; Biphenyl-cyclohexane liquid crystals; Fluorine substitution; Refractive indices; Quantum chemistry calculation; DFT;
Solubility of CO2 and H2S in carbonates solvent: Experiment and quantum chemistry calculation
Keywords: محاسبه کوانتومی شیمی; Carbonates; CO2; H2S; Physical absorption; Quantum chemistry calculation;
Biomimetic asymmetric Michael addition reactions in water catalyzed by amino-containing β-cyclodextrin derivatives
Keywords: محاسبه کوانتومی شیمی; β-Cyclodextrin; Modification; Enantioselective Michael addition; Quantum chemistry calculation;
Synthesis of an A-D-A type of molecule used as electron acceptor for improving charge transfer in organic solar cells
Keywords: محاسبه کوانتومی شیمی; Organic solar cell; Charge transfer; Acceptor; Electron delocalization; Quantum chemistry calculation;
Application of response surface methodology for exploring β-cyclodextrin effects on the decoloration of spiropyran complexes
Keywords: محاسبه کوانتومی شیمی; Spiropyran; β-cyclodextrin polymer; Response surface methodology; Quantum chemistry calculation;
Theoretical investigation of the mechanism of ethylene polymerization with salicylaldiminato vanadium(III) complexes
Keywords: محاسبه کوانتومی شیمی; Quantum chemistry calculation; Density functional theory; Olefin polymerization; Vanadium; Catalytic mechanism
Electrochemical degradation of triazole fungicides in aqueous solution using TiO2-NTs/SnO2-Sb/PbO2 anode: Experimental and DFT studies
Keywords: محاسبه کوانتومی شیمی; Electrochemical degradation; Triazole fungicides; Quantum chemistry calculation; TiO2-NTs/SnO2-Sb/PbO2 anode
A new 4-ferrocenylbenzoyl chloride-bonded stationary phase for high performance liquid chromatography
Keywords: محاسبه کوانتومی شیمی; Ferrocene stationary phase; High performance liquid chromatography; Retention mechanism; Quantum chemistry calculation; Sulfonamide
Synthesis, photoluminescence and intramolecular energy transfer model of a dysprosium complex
Keywords: محاسبه کوانتومی شیمی; Quantum chemistry calculation; Dysprosium complex; Photoluminescence; Energy transfer model;
New oxo-bridged calix[2]arene[2]triazine stationary phase for high performance liquid chromatography
Keywords: محاسبه کوانتومی شیمی; Oxo-bridged calix[2]arene[2]triazine stationary phase; High performance liquid chromatography; Retention mechanism; Quantum chemistry calculation; melamine
Theoretical investigation on pyrolysis mechanism of glycerol
Keywords: محاسبه کوانتومی شیمی; Glycerol; Pyrolysis; Quantum chemistry calculation; Density functional theory;
Cyclodextrin effects on the photochromism of spiropyrans/β-cyclodextrin inclusion polymers
Keywords: محاسبه کوانتومی شیمی; Spiropyran; β-Cyclodextrin polymer; Photochromism; Quantum chemistry calculation;
Characterization of hexavalent chromium interaction with Sargassum by X-ray absorption fine structure spectroscopy, X-ray photoelectron spectroscopy, and quantum chemistry calculation
Keywords: محاسبه کوانتومی شیمی; Biosorption; Chromium; Complexation; Spectroscopic analysis; Quantum chemistry calculation; Reduction
Probing secondary structures of end-capped tripeptide, BOC-Phe-Aib-Leu-OMe by combined study of infrared spectroscopy and quantum chemistry calculation
Keywords: محاسبه کوانتومی شیمی; Conformational analysis; Tripeptide; Infrared spectroscopy; Quantum chemistry calculation; Secondary structures;
Investigation on the preparation and chromatographic behavior of a new para-tert-butylcalix[4]arene-1,2-crown-4 stationary phase for high performance liquid chromatography
Keywords: محاسبه کوانتومی شیمی; Para-tert-Butylcalix[4]arene stationary phase; Aromatic amines; Benzoic acid; Quantum chemistry calculation; Separation mechanism;
Experimental and theoretical studies of the absolute configuration of (2S,1â²R) and (2R,1â²R)-2-acetoxymethyl-3-phenyl-N-(1â²-phenylethyl)-propionamide
Keywords: محاسبه کوانتومی شیمی; Nuclear magnetic resonance spectroscopy; Absolute configuration; Diastereoisomer amide; Quantum chemistry calculation; Infrared spectroscopy;
Dissociative photoionization of l-menthone: An experimental and theoretical study
Keywords: محاسبه کوانتومی شیمی; l-Menthone; Dissociative photoionization; Synchrotron radiation; Photoionization mass spectrometry; Quantum chemistry calculation;
Electrochemical polymerization of 9-cyanophenanthrene and characterization of its polymer
Keywords: محاسبه کوانتومی شیمی; Conducting polymer; Electrochemical polymerization; 9-Cyanophenanthrene; Boron trifluoride diethyl etherate; Quantum chemistry calculation;
Electrosyntheses and characterization of poly(9-bromophenanthrene) in boron trifluoride diethyl etherate
Keywords: محاسبه کوانتومی شیمی; Conducting polymers; Boron trifluoride diethyl etherate; Electrochemical polymerization; Poly(9-bromophenanthrene); Quantum chemistry calculation;
FT-Raman spectroscopic and density functional theory studies on ion preferential solvation and ion association of lithium tetrafluoroborate in 4-methoxymethyl ethylene carbonate-based mixed solvents
Keywords: محاسبه کوانتومی شیمی; FT-Raman spectroscopy; Ion preferential solvation; Ion association; Quantum chemistry calculation
Theoretical investigation on reactivity of Ag and Au atoms toward CS2 in gas phase
Keywords: محاسبه کوانتومی شیمی; Quantum chemistry calculation; Metal sulfide; Reaction mechanism; Activation barrier;
Insulin-like model complexes: Synthesis, spectra characterization and crystal structure of two novel oxovanadium complexes with poly(pyrazolyl)borate ligands VO(HB(pz)3)(H2B(pz)2) and VO(B(pz)4)2
Keywords: محاسبه کوانتومی شیمی; Oxovanadium (IV) complexes; Poly(pyrazolyl)borate; Crystal structure; Quantum chemistry calculation
Preparation and characterization of six calixarene bonded stationary phases for high performance liquid chromatography
Keywords: محاسبه کوانتومی شیمی; Calixarene stationary phases; Chromatographic performance; Separation mechanism; Supramolecular chemistry; Quantum chemistry calculation
Synthesis, crystal structure and quantum study of organoammonium polyoxomolybdate with one-dimension chain containing face-shared molybdenum–oxygen octahedra
Keywords: محاسبه کوانتومی شیمی; Organoammonium polyoxomolybdate; One-dimension chain; Face-shared octahedron; Quantum chemistry calculation
Theoretical calculations on the reaction of ethylene with oxygen
Keywords: محاسبه کوانتومی شیمی; Ethylene; Oxidation; Reaction mechanism; Initiation of combustion; Quantum chemistry calculation;