Keywords: محاسبه DFT ; Terahertz spectroscopy; Single crystal growth; DFT calculation; Theophylline anhydrous
مقالات ISI محاسبه DFT (ترجمه نشده)
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Keywords: محاسبه DFT ; Nitrobenzene; Hydroxyl radical; Photo-oxidative degradation; DFT calculation; COSMO;
Keywords: محاسبه DFT ; Fluoride detection; 1,2,3-triazolium; Fluorescent probe; Pyrene; DFT calculation
Keywords: محاسبه DFT ; Iridium complex; Photophysical property; Electrochemical property; DFT calculation;
Keywords: محاسبه DFT ; Coordination; Stability constant; Solubility product; Ion pair; Tripe ion formation; DFT calculation;
Keywords: محاسبه DFT ; B12N12; B16N16; Li complexation; DFT calculation; TD-DFT; Hyperpolarizability;
Keywords: محاسبه DFT ; Fluorous Yamaguchi reagent; Esterification; Macrolactonization; pKa; DFT calculation;
Keywords: محاسبه DFT ; Antibiotics; Amino acid-modified-chitosan flocculant; Surface water; Environmental behavior; DFT calculation;
Keywords: محاسبه DFT ; DFT calculation; Triazole; Protonated inhibitor; Corrosion; Copper
Keywords: محاسبه DFT ; fluorescent probes; cyanide detection; hydrogen bond; potential energy curve; natural bond orbital; DFT calculation;
Keywords: محاسبه DFT ; Benzanthrone; 2-Nitrobenzanthrone; FT-IR spectra; FT-Raman spectra; UV–Vis spectral properties; Fluorescence quantum yields; DFT calculation; PEDs
Keywords: محاسبه DFT ; Carbazole derivate; Cyclic voltammetry; DFT calculation; DSSCs
Keywords: محاسبه DFT ; Aminosilanes; DFT calculation; Force field parameters; X-ray structure;
Keywords: محاسبه DFT ; Formic acid; Molecular cluster; Hydrogen bond; Infrared spectroscopy; DFT calculation
Keywords: محاسبه DFT ; Polydopamine; Core–shell structure; Lithium ion conductor; DFT calculation; Lithium-sulfur batteries
Keywords: محاسبه DFT ; [2+2+2] cycloaddition; Dimerization; Alkylidene ruthenium catalyst; Phenylacetylene; DFT calculation
Keywords: محاسبه DFT ; Mass spectrometry; Coumarins; DFT calculation; QTAIM; NBO method
Keywords: محاسبه DFT ; phenytoin derivatives; gold electrode; concentration dependency; DFT calculation
Keywords: محاسبه DFT ; Coumarin fluorescence; Intramolecular charge transfer; DFT calculation; Solvent hydrogen bonding; Photochromic reaction
Keywords: محاسبه DFT ; STM-BJ; Au atomic contact; Electron conduction; Interfacial charge transfer; Transient oxidation; DFT calculation
Keywords: محاسبه DFT ; Proton transfer; Alkyl cation transfer; Collision induced dissociation; Pyridyl carbamate; Ion-neutral complex; DFT calculation;
Keywords: محاسبه DFT ; Pyrite; Gold; Manner of occurrence; DFT calculation;
Keywords: محاسبه DFT ; Merocyanine; ns-laser photolysis; Transient spectra; Photoisomerization; T–T-absorption; DFT calculation
Keywords: محاسبه DFT ; 6-Fluoro coumarin; DFT calculation; IR; NMR; Absorption; Fluorescence
Keywords: محاسبه DFT ; Aromatic sulfonamides; Synthesis; X-ray structure; DFT calculation; Solvent effect
Keywords: محاسبه DFT ; Reverse coordination in protic solvent; Solvent donicity; Solubility product; Tripe ion formation through coordination; DFT calculation;
Keywords: محاسبه DFT ; Anion sensing; Electrochemistry; Ferrocene; Quinone; DFT calculation; Imidazole
Keywords: محاسبه DFT ; Ruthenium(III) complex; Characterization; DFT calculation; Electrochemical sensor
Keywords: محاسبه DFT ; Curcumin derivatives; Cu2 + complexes; Ga3 + complexes; DFT calculation; NMR spectroscopy; Alzheimer's disease
Keywords: محاسبه DFT ; Lignin-derived ethers; DFT calculation; Selective C–O cleavage; Aqueous phase reaction
Keywords: محاسبه DFT ; Cyanine dye; Unsymmetrical; Trimethine; Synthesis; Optical properties; DFT calculation
Keywords: محاسبه DFT ; Azines; Molecular glasses; Photoluminescence; Electrochemistry; DFT calculation
Keywords: محاسبه DFT ; Hydroquinone; Antitumoral mechanism; Antitumoral drugs; Tumor cell respiration; DFT calculation;
Keywords: محاسبه DFT ; Homoaromaticity; Cyclohepta-1,3,5-triene; Hypohomodesmotic reaction; Valence tautomerization; DFT calculation; NBO analysis;
Keywords: محاسبه DFT ; Ethane hydrogenolysis; Molybdenum carbide; Structure-sensitivity; DFT calculation; Slab model;
Keywords: محاسبه DFT ; Pyrrole; NH stretching vibration; Jet-cooled cluster; IR cavity ringdown spectroscopy; Solvated structure; DFT calculation; Natural bond orbital analysis; Cooperative effect;
Keywords: محاسبه DFT ; Beryllium; DFT calculation; ITER; Fischer-Tropsch;
Keywords: محاسبه DFT ; Bent-core; Azo group; Nematic phase; Liquid crystal; DFT calculation;
Keywords: محاسبه DFT ; Copper(II); Crystal structure; Chelate-chelate stacking interaction; DFT calculation
Keywords: محاسبه DFT ; DFT calculation; Oxygen vacancy; Electron transfer; Adsorption energy
Keywords: محاسبه DFT ; Nicotinic ester; Polydiacetylenes; X-ray crystal structure; DFT calculation; Solid-state polymerization
Keywords: محاسبه DFT ; Doping; MnO2 nanowires; Catalytic CO oxidation; DFT calculation
Interaction between polysaccharide monomer and SiO2/Al2O3/CaCO3 surfaces: A DFT theoretical study
Keywords: محاسبه DFT ; Polysaccharides monomer-Al2O3/CaCO3/SiO2 surfaces interaction; DFT calculation; Interaction mechanism;
BODIPY parent compound: Fluorescence, singlet oxygen formation and properties revealed by DFT calculations
Keywords: محاسبه DFT ; BODIPY; Fluorescence; Absorption; Solvent effect; DFT calculation;
A combined experimental and density functional theory investigation of the hydrogen bonding of 2-cyclohexen-1-one and 3-methyl- 2-cyclohexen-1-one in solvents
Keywords: محاسبه DFT ; Hydrogen bonding; Solvent effect; 2-Cyclohexen-1-one; Vibrational assignment; Electronic transition; DFT calculation;
DFT study on the selective complexation of meso-2,3-dimercaptosuccinic acid with toxic metal ions (Cd2+, Hg2+ and Pb2+) for pharmaceutical and biological applications
Keywords: محاسبه DFT ; DFT calculation; Meso-2,3-dimercaptosuccinic acid; Selective complexation; Toxic metal ions;
Built-in electric field-assisted charge separation over carbon dots-modified Bi2WO6 nanoplates for photodegradation
Keywords: محاسبه DFT ; Photocatalysis; Bismuth tungstate; Charge separation; DFT calculation; Carbon dots;
A new fluorene derived Schiff-base as a dual selective fluorescent probe for Cu2+ and CNâ
Keywords: محاسبه DFT ; Fluorogenic dual sensor; Cu2+ detection; CHEF effect; Cyanide detection; Nucleophilic addition; DFT calculation;
A chemosensor to recognize N-acyl homoserine lactone in bacterial biofilm
Keywords: محاسبه DFT ; N-acyl homoserine lactone; Chemosensing ensemble; Fluorimetric quantification; DFT calculation; Biofilm imaging;
Conformational polymorphs of a novel TCNQ derivative carrying an acetylene group
Keywords: محاسبه DFT ; X-ray crystal structure; Polymorph; TCNQ; DFT calculation; Solvation model;