Keywords: محاسبه DFT ; Antibacterial activity; Crystal structure; DFT calculation; Pyrazole; Spectroscopy;
مقالات ISI محاسبه DFT (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: 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 ; Li-S battery; Luffa sponge; Carbon matrixes; Dihydrogen phosphate groups; DFT calculation;
Keywords: محاسبه DFT ; Spin-orbit coupling; 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 ; Cu(II)-specific metallogels; Antimonite and antimonate removal; DFT calculation; Water pollution;
Keywords: محاسبه DFT ; Sericite; DFT calculation; Calcium ions activation; Flotation; Micaceous minerals;
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;
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 ; Tautomerization; Amorphous bicalutamide; Proton transfer reaction; DFT calculation; Dielectric spectroscopy;
Keywords: محاسبه DFT ; Modified polyaspartic acid scale inhibitors; Calcium sulfate scale; Differential absorbance spectroscopy; DFT calculation; Scale inhibition mechanism;
Keywords: محاسبه DFT ; Tripodal molecules; X-ray crystallography; Intramolecular folding; 2D-NOESY; DFT calculation;
Keywords: محاسبه DFT ; Polyfluorinated dibenzofurans (PFDFs); Polychlorinated dibenzofurans (PCDFs); Atmospheric chemical reaction; OH radical; 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 ; Terahertz spectroscopy; Single crystal growth; DFT calculation; Theophylline anhydrous
Keywords: محاسبه DFT ; Polarizer film; Anisotropy of thermal conductivity; DFT calculation; Electronic spectrum;
Keywords: محاسبه DFT ; CH bond activation; Polanyi relationship; Oxygen radical; Valence bond state correlation diagram; DFT calculation;
Keywords: محاسبه DFT ; Pauson-Khand reaction; DFT calculation; Stereoselectivity modification; Microwave-assisted organic synthesis (MAOS);
Keywords: محاسبه DFT ; Benzothieno[3,2-b]benzoheterole; Tetracyclic heteroacene; Group 15 and 16 elements; Comprehensive synthesis; Molecular structure; DFT calculation;