Keywords: محاسبات مداری مولکولی; Surface modification; Mechanochemical synthesis; Aluminum oxide-graft-poly(isobutyl vinyl ether); Blue structural color; Molecular orbital calculations;
مقالات ISI محاسبات مداری مولکولی (ترجمه نشده)
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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 مداری مولکولی; Charge transfer; Proton transfer; Spectroscopy; Molecular orbital calculations;
Keywords: محاسبات مداری مولکولی; Molecular shape; Bond distances and bond angles; Electron diffraction; Molecular orbital calculations
Preparation, optical and electrochemical properties, and molecular orbital calculations of tetraazaporphyrinato ruthenium (II) bis(4-methylpyridine) fused with one to four diphenylthiophene units
Keywords: محاسبات مداری مولکولی; Ruthenium; Phthalocyanine; Thiophene; Magnetic circular dichroism; Electrochemistry; Molecular orbital calculations
Platinum anti-cancer drugs: Free radical mechanism of Pt-DNA adduct formation and anti-neoplastic effect
Keywords: محاسبات مداری مولکولی; G=Guan; guanine, guanosine; HOMO; highest occupied molecular orbital; LUMO; lowest occupied molecular orbital; AIE; adiabatic ionisation energy; AEA; adiabatic electron affinity; TS; transition state; ÎEâ¡; TS activation energy; ÎG; change in free ener
Comparative toxicity of carbaryl, carbofuran, cypermethrin and fenvalerate in Metaphire posthuma and Eisenia fetida -A possible mechanism
Keywords: محاسبات مداری مولکولی; Earthworm acute toxicity; Carbofuran and carbaryl; Cypermethrin and fenvalerate; Molecular orbital calculations; FTIR spectrum; Mechanism of toxicity;
Structure and properties of N-heterocycle-containing benzotriazoles as UV absorbers
Keywords: محاسبات مداری مولکولی; Benzotriazole; UV absorber; UV–visible spectroscopy; Molecular orbital calculations
Spectroscopic studies and molecular orbital calculations on the charge transfer reaction between DDQ and 2-aminopyridine
Keywords: محاسبات مداری مولکولی; 2-Aminopyridine; 2,3-Dichloro-5,6-dicyano-p-benzoquinone; Charge transfer; Spectrophotometry; Molecular orbital calculations
Electronic structure analysis of Mn- and Fe-codoped In2O3 by photoemission yield measurements
Keywords: محاسبات مداری مولکولی; Photoemission yield spectroscopy; Dilute magnetic oxide; Molecular orbital calculations; Mn- and Fe-codoped In2O3
Effects of microwave irradiation on triglyceride transesterification: Experimental and theoretical studies
Keywords: محاسبات مداری مولکولی; Biodiesel fuel; Microwave; Transesterification; Molecular orbital calculations; FT-IR; Activation energy
Effect of phenyl ring substitution on J-aggregate formation ability of novel bisazomethine dyes in vapour-deposited films
Keywords: محاسبات مداری مولکولی; Bisazomethine dye; J-aggregates; Vapour-deposited film; Optical properties; Molecular orbital calculations
Carbofuran induced cytogenetic effects in root meristem cells of Allium cepa and Allium sativum: A spectroscopic approach for chromosome damage
Keywords: محاسبات مداری مولکولی; Carbofuran; Allium sativum and Allium cepa; Chromosomal and mitotic aberrations; FTIR and UV spectra; Carbofuran–DNA interactions; Molecular orbital calculations
Stability studies of double-base propellants with centralite and malonanilide stabilizers using MO calculations in comparison to thermal studies
Keywords: محاسبات مداری مولکولی; Theoretical-practical study; Double-base propellants; Molecular orbital calculations; Thermal stability;
Conformational and structural analysis of 2-allyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide as probed by matrix-isolation spectroscopy and quantum chemical calculations
Keywords: محاسبات مداری مولکولی; Benzisothiazoles; Molecular structure; IR spectra; Matrix isolation; Molecular orbital calculations
Ï Delocalization in iridathiabenzenes
Keywords: محاسبات مداری مولکولی; Metallathiabenzenes; Molecular orbital calculations; Electronic structure; Metallathiacyclohexadiene; Ï Delocalization;
Synthesis, characterization and thermolysis studies on 3,7-dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT): A key precursor in the synthesis of most powerful benchmark energetic materials (RDX/HMX) of today
Keywords: محاسبات مداری مولکولی; 3,7-Dinitro-1,3,5,7-tetraazabicyclo[3,3,1]nonane (DPT); HMX; Molecular orbital calculations; Thermal analysis; Energetic materials;
Quantum chemical treatment of nivalenol and its tautomers
Keywords: محاسبات مداری مولکولی; Nivalenol; Tautomerism; Molecular orbital calculations; RHF; B3LYP; PM3; Mycotoxin;
Design strategy for air-stable organic semiconductors applicable to high-performance field-effect transistors
Keywords: محاسبات مداری مولکولی; Organic field-effect transistor; Organic semiconductors; Highest occupied molecular orbital; Stability; Molecular orbital calculations;
Novel ZnO nanostructures grown on carbon nanotubes by thermal evaporation
Keywords: محاسبات مداری مولکولی; ZnO nanostructures; CNT; Nanocomposites; Molecular orbital calculations
Surface complexes of phthalic acid at the hematite/water interface
Keywords: محاسبات مداری مولکولی; Adsorption; Phthalic acid; Hematite; ATR-FTIR spectroscopy; Molecular orbital calculations; Inner-sphere complex; Outer-sphere complex
Reaction of functionalized maleimides with versatile nucleophiles. Synthesis, electronic spectra and molecular orbital study
Keywords: محاسبات مداری مولکولی; Maleimides; Thiocarbonyl compounds; Electronic spectra; Molecular orbital calculations
Structure and properties of polythiophene containing hetero aromatic side chains
Keywords: محاسبات مداری مولکولی; 42.70.J; 33.20; 72.80.L; 73.61.P; 78.55; 71.15.F; 31.15.E; Conjugated polymer; UV-visible spectroscopy; Band gap; Photoluminescence; Molecular orbital calculations;
Excited state acidity of bifunctional compounds : 9. Excited state intramolecular proton transfer in 3,5-dihydroxy-7,4′-dimethoxyflavone and 3,5-dihydroxy-7,4′-dimethoxyflavanone: spectral and fluorescence decay results
Keywords: محاسبات مداری مولکولی; ESIPT; Flavanoids; TCSPC; Fluorescence spectra; Molecular orbital calculations
Monoaza[5]helicenes. Part 2: Synthesis, characterisation and theoretical calculations
Keywords: محاسبات مداری مولکولی; Helical structures; Helicenes; Molecular orbital calculations; Photochemistry;
Are cyclopentadienyl complexes more stable than their pyrrolyl analogues?
Keywords: محاسبات مداری مولکولی; Pyrrolyl; Cyclopentadienyl; Group 4; Bond dissociation enthalpies; Molecular orbital calculations; DFT;
2,6-Diaminopyridine derivatives as models of molecular sensor for nucleic acid base detection: ab initio calculations of electronic effects induced by hydrogen bonds formation
Keywords: محاسبات مداری مولکولی; Molecular sensor; Nucleic acid base; Single molecular sensing; Molecular orbital calculations; HOMO-LUMO energy levels; Charge distributions;
Bonding and fluxionality in group-4 metal complexes with pyrrolyl ligands
Keywords: محاسبات مداری مولکولی; Pyrrolyl complexes; Titanium; Fluxionality; Hafnium; DFT; Ring slippage; Molecular orbital calculations; Complexes pyrrolyl; Titane; Fluxionalité; Hafnium; Calculs de fonctionnelle de densité; Glissement de cycle; Calculs orbitalaires;
Adsorption of CO on PtBi2 and PtBi surfaces
Keywords: محاسبات مداری مولکولی; Molecular orbital calculations; Chemisorption; Carbon monoxide; Platinum; Bismuth; Intermetallic compounds;