Keywords: محاسبه DFT ; Antibacterial activity; Crystal structure; DFT calculation; Pyrazole; Spectroscopy;
مقالات ISI محاسبه DFT (ترجمه نشده)
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Keywords: محاسبه DFT ; Carboxymethyl chitosan; Polyethylenimine functionalization; Hg(II) removal; High efficiency; Selectivity; DFT calculation;
Keywords: محاسبه DFT ; Metal-organic framework; Light hydrocarbons; Adsorption separation; DFT calculation;
Keywords: محاسبه DFT ; Lanthanide aryloxide; Hydroboration; Carbonyl compound; Chemoselectivity; DFT calculation;
Keywords: محاسبه DFT ; Quinone methide; Time-resolved spectroscopy; Time-resolved resonance Raman; DFT calculation;
Keywords: محاسبه DFT ; Carbon nitride derivatives; DFT calculation; Electronic and optical properties;
Keywords: محاسبه DFT ; Ferrocenylmethyl; Heterocycle; Solid state structure; Electrochemistry; DFT calculation;
Keywords: محاسبه DFT ; Spin-orbit coupling; DFT calculation;
Keywords: محاسبه DFT ; Li-S battery; Luffa sponge; Carbon matrixes; Dihydrogen phosphate groups; DFT calculation;
Keywords: محاسبه DFT ; Graphene oxide; Reduced graphene oxide; Tetracycline; Adsorption; DFT calculation; Ï-Based interaction;
Keywords: محاسبه DFT ; Liquid organic hydrogen carrier; 1-methylindole; Catalytic hydrogenation; Catalytic dehydrogenation; Kinetics; DFT calculation;
Keywords: محاسبه DFT ; 2H NMR; (H2O)36-Cluster; DFT calculation; Organic solvent molecule;
Keywords: محاسبه DFT ; PT complex; SCXRD; DFT calculation; 2-Amino-4-hydroxy-6-methylpyridine and salicylic acid;
Keywords: محاسبه DFT ; Reaction mechanism; DFT calculation; Non-innocent complex; Hydrogen evolution reaction; Ligand effects;
Keywords: محاسبه DFT ; Thoria; Ion irradiation; DFT calculation; Helium aggregation and ordering; Lattice expansion;
Keywords: محاسبه DFT ; TePtCo alloy; Nanotubes; Oxygen reduction reaction (ORR); Electrocatalyst; DFT calculation;
Keywords: محاسبه DFT ; Dye-sensitized solar cell; Carbon-based materials; Catalyst design; DFT calculation; Heterogeneous catalysis;
Keywords: محاسبه DFT ; Energetic evaluation; Cleavage ASE; Excited state aromaticity; Metallabenzenes; DFT calculation;
Keywords: محاسبه DFT ; FA-MeOH mixture; Hydrogen-bond network; Neutron scattering; DFT calculation;
Keywords: محاسبه DFT ; Sericite; DFT calculation; Calcium ions activation; Flotation; Micaceous minerals;
Keywords: محاسبه DFT ; Cu(II)-specific metallogels; Antimonite and antimonate removal; DFT calculation; Water pollution;
Keywords: محاسبه DFT ; Lichens; Pigments; Raman spectroscopy; DFT calculation; X-ray diffraction;
Keywords: محاسبه DFT ; Metastable phase transformations; In-situ transmission electron microscopy; In-situ lithiation; Conversion reaction electrode; Lithium-ion battery; DFT calculation;
Keywords: محاسبه DFT ; Oxygen reduction reaction; Electrocatalysis; Silver halide; Nanowires; DFT calculation;
Keywords: محاسبه DFT ; Quinoidal bithiophene; Disperse dye; Dyeing property; Planarity; Substituent effect; DFT calculation;
Keywords: محاسبه DFT ; Debus-Radziszwski multicomponent reaction; X-ray crystallographic analysis; Excited-state intramolecular proton transfer; DFT calculation;
Keywords: محاسبه DFT ; Defective UiO-66; Thiol groups; Mercury species; Selective removal; DFT calculation;
Keywords: محاسبه DFT ; Hydrogen storage material; Decorated COF; DFT calculation;
Keywords: محاسبه DFT ; Phosphorene oxide; Mechanical properties; DFT calculation;
Keywords: محاسبه DFT ; Nanoparticles; Methimazole; SERS; DFT calculation; Interface;
Keywords: محاسبه DFT ; Fluorophore; Diels-Alder reaction; Dibenzobarrelene; Crystallographic analysis; DFT calculation;
Keywords: محاسبه DFT ; Tautomerization; Amorphous bicalutamide; Proton transfer reaction; DFT calculation; Dielectric spectroscopy;
Osmium-hydride-carbonyl complex with thioether containing Schiff base ligand: Synthesis, crystal structure, electrochemistry and catalytic transfer hydrogenation
Keywords: محاسبه DFT ; Osmium carbonyl complex; X-ray structure; Electrochemistry; DFT calculation; Transfer hydrogenation;
Keywords: محاسبه DFT ; Modified polyaspartic acid scale inhibitors; Calcium sulfate scale; Differential absorbance spectroscopy; DFT calculation; Scale inhibition mechanism;
Keywords: محاسبه DFT ; Polyfluorinated dibenzofurans (PFDFs); Polychlorinated dibenzofurans (PCDFs); Atmospheric chemical reaction; OH radical; DFT calculation;
Keywords: محاسبه DFT ; Tripodal molecules; X-ray crystallography; Intramolecular folding; 2D-NOESY; DFT calculation;
Keywords: محاسبه DFT ; Mesoporous nanocomposites; Silica-carbon; Metal-support interaction; Stability; DFT calculation;
Keywords: محاسبه DFT ; Prediction of elastic constants; Materials informatics; DFT calculation; Neural network; General regression neural network; Support vector regression;
Keywords: محاسبه DFT ; DFT calculation; Dispersion correction; DFT-D; 2-aminoethanol; Intermolecular hydrogen bonding; AIM analysis; NBO calculation;
Keywords: محاسبه DFT ; Organocatalysis; Oxidation; N-hydroxyphthalimide; Radicals; DFT calculation;
Keywords: محاسبه DFT ; Cobalt oxides; DFT calculation; Oxygen evolution; Synergistic effect;
Keywords: محاسبه DFT ; Crystal structure; Proton transfer compound; DFT calculation; AIM analysis; Water clusters;
Keywords: محاسبه DFT ; DFT calculation; Fullerene; Brain anticancer drugs; Adsorption energies; Reactivity descriptors;
Keywords: محاسبه DFT ; Metalâorganic frameworks (MOFs); Se(VI); Uptake; Defect and ligand; DFT calculation;
Keywords: محاسبه DFT ; Zinc complex; Fluorescence; Redox-active; DFT calculation
Keywords: محاسبه DFT ; CH bond activation; Polanyi relationship; Oxygen radical; Valence bond state correlation diagram; DFT calculation;
Keywords: محاسبه DFT ; Terahertz spectroscopy; Single crystal growth; DFT calculation; Theophylline anhydrous
Keywords: محاسبه DFT ; Benzothieno[3,2-b]benzoheterole; Tetracyclic heteroacene; Group 15 and 16 elements; Comprehensive synthesis; Molecular structure; DFT calculation;
Keywords: محاسبه DFT ; Pauson-Khand reaction; DFT calculation; Stereoselectivity modification; Microwave-assisted organic synthesis (MAOS);
Keywords: محاسبه DFT ; Polarizer film; Anisotropy of thermal conductivity; DFT calculation; Electronic spectrum;