Keywords: محاسبات شیمی کوانتومی; Acyl thioureas; Vibrational spectroscopy; Quantum chemical calculations; Crystal structure; Hydrogen bond; Conformational analysis
مقالات ISI محاسبات شیمی کوانتومی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: محاسبات شیمی کوانتومی; Methoxybenzamide; Enthalpy of sublimation; Enthalpy of combustion; Enthalpy of formation; Enthalpy of fusion; Vapour pressures; Gibbs energy of formation; Quantum chemical calculations; G3; G4
Keywords: محاسبات شیمی کوانتومی; Chitosan; Hydrophobic modifications; Chitosan surfactants; Corrosion inhibitors; Quantum chemical calculations
Keywords: محاسبات شیمی کوانتومی; COR; DFT; NBO; Alkaloid; Quantum chemical calculations;
Keywords: محاسبات شیمی کوانتومی; Bisimidazole; Fluorescence; Crystal structure; Lophine; Fluorescence quantum yield; Quantum chemical calculations;
Keywords: محاسبات شیمی کوانتومی; In situ spectroelectrochemistry; ESR spectroscopy; UV-vis-NIR spectroscopy; NMR spectroelectrochemistry; Quantum chemical calculations;
Keywords: محاسبات شیمی کوانتومی; Adamantane functionalized cryptands; Metal ion complexation; Metal ion transport; Monte Carlo conformational search; Stability constant; Quantum chemical calculations;
Keywords: محاسبات شیمی کوانتومی; 4-Pyridinecarboxaldehyde; Matrix isolation infrared spectroscopy; Narrowband UV-induced photochemistry; Quantum chemical calculations
Keywords: محاسبات شیمی کوانتومی; 3,3,3-Trifluoropropane-1sulfonyl chloride; Quantum chemical calculations; IR spectroscopy; Raman spectroscopy
Keywords: محاسبات شیمی کوانتومی; Adsorption; Poly(BMA-Co-CD); BTEX; Quantum chemical calculations
Infrared spectroscopic and computational studies on formamide solutions of Ca2+. Vibrational frequencies of formamide and modes of coordination to Ca2+
Keywords: محاسبات شیمی کوانتومی; Formamide; Calcium (II) ion; Infrared spectroscopy; Quantum chemical calculations; Coordination modes; Intermolecular interactions;
Structure-fluorescence relationships in 2-aryl-5-(2â²-aminophenyl)-4-hydroxy-1,3-thiazoles
Keywords: محاسبات شیمی کوانتومی; 4-hydroxythiazoles; Absorption spectra; Fluorescence quantum yields; Quantum chemical calculations;
The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations
Keywords: محاسبات شیمی کوانتومی; 4-methylpyridine-N-oxide; Gas-phase electron diffraction; Quantum chemical calculations; Molecular structure; NBO analysis;
2-Ethynylpyridine dimers: IR spectroscopic and computational study
Keywords: محاسبات شیمی کوانتومی; 2-ethynylpyridine; Multifunctionality; Hydrogen bonding; IR spectroscopy; Quantum chemical calculations;
New tetramic acid derivatives from the deep-sea-derived fungus Cladosporium sp. SCSIO z0025
Keywords: محاسبات شیمی کوانتومی; Deep-sea fungus; Cladosporium sp. SCSIO z0025; Tetramic acid derivatives; Quantum chemical calculations;
Fe-transferrins or their homologues in ex-vivo mushrooms as identified by ESR spectroscopy and quantum chemical calculations: A full spin-Hamiltonian approach for the ferric sextet state with intermediate zero-field splitting parameters
Keywords: محاسبات شیمی کوانتومی; Mushroom; Fe-transferrin; Electron spin resonance spectroscopy; Zero-field splitting; Quantum chemical calculations; Enzyme identification;
Dynamic kinetic resolution of 1-substituted-3-methyl-3-phospholene oxides via the formation of diastereomeric alkoxyphospholenium salts
Keywords: محاسبات شیمی کوانتومی; 3-Phospholene oxides; Cyclic phosphonium salts; Covalent diastereomers; Dynamic resolution; Quantum chemical calculations;
Cyanocyclohexane: Axial-to-equatorial “seesaw” parity in gas and condensed phases
Keywords: محاسبات شیمی کوانتومی; Cyanocyclohexane; Gas-phase electron diffraction; Dynamic NMR; Quantum chemical calculations; Equatorial-to-axial equilibrium; Molecular structure;
Pyrroloquinoline scaffold-based 5-HT6R ligands: Synthesis, quantum chemical and molecular dynamic studies, and influence of nitrogen atom position in the scaffold on affinity
Keywords: محاسبات شیمی کوانتومی; 1H-Pyrrolo[2,3-f]quinoline; 1H-Pyrrolo[3,2-h]quinoline; 5-HT6 receptor; Arylsulfonyl-pyrroloquinoline derivatives; Quantum chemical calculations; Molecular dynamic; Halogen bonding; Hydrogen bonding;
Inhibitory effect of three phenacyl derivatives on the oxidation of sphalerite (ZnS) in air-equilibrated acidic solution
Keywords: محاسبات شیمی کوانتومی; Sphalerite oxidation; Oxygen; Inhibition; Potentyodynamic polarization; Quantum chemical calculations;
1-Methoxy-1-silacyclohexane: Synthesis, molecular structure and conformational behavior by gas electron diffraction, Raman spectroscopy and quantum chemical calculations
Keywords: محاسبات شیمی کوانتومی; 1-Methoxy-1-silacyclohexane; Molecular structure; Conformational analysis; Gas electron diffraction; Raman spectroscopy; Quantum chemical calculations;
Role of water on the H-abstraction from methanol by ClO
Keywords: محاسبات شیمی کوانتومی; Radical-molecule complex; H-abstraction reaction; Reaction rate constants; Quantum chemical calculations;
On the search of cumulative effect of fluoro-substituents in the structural and vibrational properties of sulfinylanilines: Study of 3,4-difluorosulfinylaniline and 2,3,4-trifluorosulfinylaniline
Keywords: محاسبات شیمی کوانتومی; Fluorinated sulfinylanilines; Vibrational spectroscopy; Conformational properties; Quantum chemical calculations;
Experimental and theoretical studies of Ficus religiosa as green corrosion inhibitor for mild steel in 0.5â¯M H2SO4 solution
Keywords: محاسبات شیمی کوانتومی; Ficus religiosa; Mild steel; Electrochemical measurements; SEM; AFM; Quantum chemical calculations;
Insights into the effects of alcohols on hydrated electron (eaqâ) generation from the p-benzoquinone/UV process
Keywords: محاسبات شیمی کوانتومی; p-Benzoquinone; CH3OH; UV irradiation; Hydrated electron; Quantum chemical calculations;
Synthesis, spectroscopic characterization and a comparative study of the corrosion inhibitive efficiency of an α-aminophosphonate and Schiff base derivatives: Experimental and theoretical investigations
Keywords: محاسبات شیمی کوانتومی; α-aminophosphonate; Schiff base; Corrosion inhibition; Quantum chemical calculations; Molecular dynamics simulations;
Hydrogen-bonded self-assembly, spectral properties and structure of supramolecular complexes of thiamonomethine cyanines with cucurbit[5,7]urils
Keywords: محاسبات شیمی کوانتومی; Сyanine dyes; Cucurbiturils; Hydrogen-bonded complexes; Stability constants; NMR spectroscopy; Quantum chemical calculations;
FTIR study of condensed water structure
Keywords: محاسبات شیمی کوانتومی; Phase transition; Hydrogen bond; Cluster; Water; Quantum chemical calculations;
Noncovalent interactions and photophysical properties of new Ag(I) complexes with 4-amino-2,1,3-benzothiadiazole
Keywords: محاسبات شیمی کوانتومی; Coordination compound; Red emission; Crystal structure; Quantum chemical calculations; Silver-aromatic interaction;
The hows and whys of peculiar coordination of 4-amino-2,1,3-benzothiadiazole
Keywords: محاسبات شیمی کوانتومی; Coordination compound; Quantum chemical calculations; Crystal structure; Noncovalent interaction; Absorption and emission spectra;
Synthesis, conformation, and photochemistry of difluoroacetyl isocyanate CF2HC(O)NCO and isothiocyanate CF2HC(O)NCS
Keywords: محاسبات شیمی کوانتومی; Isocyanates; Isothiocyanates; Conformation; Photochemistry; Matrix-isolation; Quantum chemical calculations;
Selective synthesis of the [2-B10H9I]2â anion and some theoretical aspects of its iodination process
Keywords: محاسبات شیمی کوانتومی; Closo-decaborate anion; Boron cluster; Electrophilic process; Iodination of boron clusters; Quantum chemical calculations;
Investigations based on non-covalent interactions in 1-(4-chloromethylbenzoyl)-3-(4, 6-di-substituted pyrimidine-2-yl)thioureas: Synthesis, characterizations and quantum chemical calculations
Keywords: محاسبات شیمی کوانتومی; Pyrimidine thiourea derivatives; RDG function; Non-covalent interactions; Hirshfeld surfaces; Quantum chemical calculations;
Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
Keywords: محاسبات شیمی کوانتومی; Quantum chemical calculations; Periodic calculations; CASTEP; Vibrational assignments; Hydrogen bonding;
Experimental and quantum chemical studies on NHO hydrogen bonded helical chain type Morpholinium 2-chloro-4-nitrobenzoate: A phasematchable organic nonlinear optical material
Keywords: محاسبات شیمی کوانتومی; Helical chain structure; Solvent purity; Crystal growth; Nonlinear optics; Phase matching; Quantum chemical calculations;
Investigation of corrosion inhibition effect and adsorption activities of Cuscuta reflexa extract for mild steel in 0.5â¯M H2SO4
Keywords: محاسبات شیمی کوانتومی; Cuscuta reflexa; Green corrosion inhibitor; Mild steel; Electrochemical impedance spectroscopy; Polarization measurements; SEM; AFM; Quantum chemical calculations;
Myristica fragrans extract as an eco-friendly corrosion inhibitor for mild steel in 0.5â¯M H2SO4 solution
Keywords: محاسبات شیمی کوانتومی; Myristica fragrans; Mild steel; Electrochemical measurements; SEM; AFM; Quantum chemical calculations;
Electrochemical and quantum chemical evaluation of new bis(coumarins) derivatives as corrosion inhibitors for carbon steel corrosion in 0.5Â M H2SO4
Keywords: محاسبات شیمی کوانتومی; Carbon steel; Corrosion inhibition; EIS; Quantum chemical calculations;
Synthesis and properties of Fischer carbene complexes of N,N-dimethylaniline and anisole Ï-coordinated to chromium tricarbonyl
Keywords: محاسبات شیمی کوانتومی; Fischer carbene complexes; Heterobi- and -trimetallic complexes; X-ray crystallography; (spectro)electrochemistry; Quantum chemical calculations;
Quantum-chemical prediction of the effects of Ni-loading on the hydrogenation and water-splitting efficiency of TiO2 nanoparticles with an experimental test
Keywords: محاسبات شیمی کوانتومی; Ni catalysis; TiO2 nanoparticles; Hydrogenation; Water splitting; Quantum chemical calculations;
A novel preparation of chlorophospholenium chlorides and their application in the synthesis of phospholene boranes
Keywords: محاسبات شیمی کوانتومی; Phospholene oxides; Chlorophosphonium salts; Phospholene boranes; Deoxygenation; Isomerization; Quantum chemical calculations;
Tautomeric and conformational properties of dipivaloylmethane
Keywords: محاسبات شیمی کوانتومی; Dipivaloylmethane; Gas phase structure; Tautomeric and conformational properties; Gas electron diffraction; Quantum chemical calculations;
Conformational properties and spectroscopic characterization of m-chlorosulfinylaniline
Keywords: محاسبات شیمی کوانتومی; m-Chlorosulfinylamine; Vibrational spectroscopy; Quantum chemical calculations; Conformational properties;
Molecule 1,5-C10H6(SO2Cl)2 as prototype of conformational properties of naphthalene sulfonyl derivatives
Keywords: محاسبات شیمی کوانتومی; 1,5-Naphthalenedisulfonylchloride; Molecular structure; Gas-phase electron diffraction; Mass spectrometry; Quantum chemical calculations; Conformational properties; Transition barriers;
Molecular structure and conformational behavior of 1-methyl-1-phenylsilacyclohexane studied by gas electron diffraction, IR spectroscopy and quantum chemical calculations
Keywords: محاسبات شیمی کوانتومی; 1-Methyl-1-phenyl-silacyclohexane; Molecular structure; Conformational analysis; Gas-phase electron diffraction; Quantum chemical calculations; IR spectroscopy;
Synthesis, characterization and vibrational studies of p-chlorosulfinylaniline
Keywords: محاسبات شیمی کوانتومی; p-chlorosulfinylamine; Vibrational spectroscopy; Quantum chemical calculations; Conformational properties;
2-Amino-4-(2,4-dihydroxyphenyl) quinoline-3-carbonitrile as sustainable corrosion inhibitor for SAE 1006 steel in 1Â M HCl: Electrochemical and surface investigation
Keywords: محاسبات شیمی کوانتومی; SAE 1006 steel; Acid solution; Corrosion; Mixed type; SEM-EDX/AFM; Quantum chemical calculations;
Theoretical studies for reaction kinetics of cy-C6H11CH2 radical with O2
Keywords: محاسبات شیمی کوانتومی; Quantum chemical calculations; RRKM/Master Equation; Cyclohexylmethyl peroxy radical; Branching ratio; Low temperature oxidation;
The molecular structure of tris(dipivaloylmethanato) thulium: Gas-phase electron diffraction and quantum chemical calculations
Keywords: محاسبات شیمی کوانتومی; Lanthanide dipivaloylmethanato; Gas-phase electron diffraction; Quantum chemical calculations; Molecular structure; Internal rotation; NBO analysis; QTAIM;
Cycloaddition of sulfonyl azides and cyanogen azide to enamines. Quantum-chemical calculations concerning the spontaneous rearrangement of the adduct into ring-contracted amidines
Keywords: محاسبات شیمی کوانتومی; Enamines; Azides; Amidines; Ring contraction; Quantum chemical calculations;