Keywords: محاسبه نظری; Pyrene-containing chalcone derivatives; Third-order nonlinear optical properties; Theoretical calculation; 4f phase coherent imaging technology;
مقالات ISI محاسبه نظری (ترجمه نشده)
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Keywords: محاسبه نظری; Deposition velocity; Indoor air quality; Chemical reactions; Theoretical calculation;
Keywords: محاسبه نظری; Intermolecular magnetism; Radical; Spin density; Overlap integral; Theoretical calculation;
Keywords: محاسبه نظری; Sodium aluminate solution; Elementary reaction; Raman; UV-Vis; Theoretical calculation;
Keywords: محاسبه نظری; Cylindrical shell; Buckling; External pressure; Theoretical calculation; ABAQUS simulation;
Keywords: محاسبه نظری; Decabromodiphenyl ethane; Permanganate; Product identification; Degradation pathway; Theoretical calculation;
Keywords: محاسبه نظری; Fluorescent probe; Turn off; Cyanide detection; Intramolecular charge transfer; Detecting mechanism; Theoretical calculation;
Keywords: محاسبه نظری; Carbon steel; EIS; Weight loss; Acid inhibition; Theoretical calculation;
Keywords: محاسبه نظری; COND; conductivity; CT-DNA; calf thymus DNA; CV; cyclic voltammetry; DMF; dimethylformamide; DMSO; dimethylsulfoxide; DPPH; 1,1-diphenyl-2-picrylhydrazyl radical; EA; elemental analysis; EPR; electron paramagnetic resonance; IC50; half maximal inhibitory
Keywords: محاسبه نظری; Petrochemical effluent; Rapid adsorption; Selective; Theoretical calculation;
Keywords: محاسبه نظری; Antibiotics; Chitosan-based flocculants; Molecular architecture; RSM; Theoretical calculation; Parameter control;
Keywords: محاسبه نظری; Chlorination; Benzodiazepines; Kinetics; Transformation products; Theoretical calculation;
Surface enhanced Raman scattering and theoretical characterization of the gallic acid anion silver surface interaction
Keywords: محاسبه نظری; Raman and SERS spectra; Gallic acid; Gallate anion; Ellagic acid; Theoretical calculation;
Keywords: محاسبه نظری; Entropy; Analytical representation; Theoretical calculation; Experimental data; Gaseous boron monobromide;
Keywords: محاسبه نظری; Hammett substituent constant; Solvent effects; Theoretical calculation; Excited state intramolecular proton transfer; Crystal analysis; Sonogashira crossing-coupling reaction;
Keywords: محاسبه نظری; Biopolymer; Adsorption separation; Selectivity; Noncovalent interaction; Theoretical calculation;
Keywords: محاسبه نظری; Gas-phase decomposition; Dimethyldiazirine; Diethyldiazirine; Difluorodiazirine; Mechanism; Theoretical calculation;
Keywords: محاسبه نظری; Chitosan; N-methoxyformylation; Amine-ester exchange; Chitosan alkyl urea; Theoretical calculation;
Keywords: محاسبه نظری; Photochemical transformation; Advanced oxidative degradation; Parabens; Aquatic toxicity; Theoretical calculation;
Keywords: محاسبه نظری; Ag(I)-catalyzed; Decarboxylative fluorination; Selectfluor; Radical; Theoretical calculation;
Keywords: محاسبه نظری; Graphene oxides; Radionuclides; Sorption; Interaction mechanism; Theoretical calculation; Spectroscopic analysis;
Keywords: محاسبه نظری; Porphyrins; DSSCs; Cosensitizer; Theoretical calculation
Keywords: محاسبه نظری; Wave-absorbing material; Electromagnetic parameter; Interpolation algorithm; Theoretical calculation; Experimental verification
Keywords: محاسبه نظری; Additive; Band shift; Recombination; Charge transfer; Theoretical calculation; Dye-sensitized solar cell
Keywords: محاسبه نظری; Isomer effect; Near-infrared electrochromism; Anthraquinone imide; Structure-property relationship; Theoretical calculation;
Keywords: محاسبه نظری; Ethylcyclohexane; Pyrolysis; Aromatics; Theoretical calculation; Synchrotron VUV photoionization mass spectrometry;
Keywords: محاسبه نظری; Bending collapse theory; Twelve right-angle section beam; Aluminum foam; Theoretical calculation; Quick design
Keywords: محاسبه نظری; Saturated fatty acid; Coordination polymer; Photoluminescence; Theoretical calculation
Keywords: محاسبه نظری; Crystal structure; Growth orientation; Theoretical calculation; Molecular interaction
Keywords: محاسبه نظری; Organic compounds; FT-IR and FT-Raman; Theoretical calculation; Optical properties; Mass spectrometry
Keywords: محاسبه نظری; Uranium; Raman; Theoretical calculation; Solid state NMR; Infrared
Keywords: محاسبه نظری; Thermal analysis; Spectroscopy; Theoretical calculation
Keywords: محاسبه نظری; Methanethiol; Oxidation; Theoretical calculation; Reaction pathway;
Keywords: محاسبه نظری; Low-Field 1H NMR; FTIR; Theoretical calculation;
Keywords: محاسبه نظری; Theoretical bending collapse mechanism; Twelve right-angle section beam; Theoretical calculation; Quick design
Keywords: محاسبه نظری; 1,4-DHA; Metal ions; UV-Visible; Naked-eye; Fluorescent; Theoretical calculation;
Keywords: محاسبه نظری; Methyl-to-double bond transfer; Alkene; Substituent effect; Methylation site; Theoretical calculation;
Keywords: محاسبه نظری; 5-(Methylthio)-1,3,4-thiadiazole-2(3H)-thione; Intermolecular hydrogen bonding; Raman spectroscopy; Theoretical calculation; Structural dynamics
Keywords: محاسبه نظری; Benzimidazole; Hydroxamic acid; Hydroximate; Tautomer; Conformer; Metal complexes; Theoretical calculation
Keywords: محاسبه نظری; Refuge chamber; Theoretical calculation; Critical gas supply; Numerical simulation
Keywords: محاسبه نظری; Ni-MH battery; ɑ-nickel hydroxide; Tapping density; Theoretical calculation; Electrode material
Keywords: محاسبه نظری; Sodium ion batteries; Anode; Tin nanocrystal; Carbon nanocage; Theoretical calculation
Keywords: محاسبه نظری; Theoretical calculation; Hole transfer mobility; Molecular dynamics simulation; Successive conduction model; Amorphous phase; Marcus theory;
Synthesis DFT/TD-DFT theoretical studies and experimental solvatochromic shift methods on determination of ground and excited state dipole moments of 3-(2-hydroxybenzoyl) coumarins
Keywords: محاسبه نظری; 3-(2-Hydroxybenzoyl)coumarins; Dipole moment; Solvatochromic method; Theoretical calculation;
Azaphilone and isocoumarin derivatives from the sponge-derived fungus Eupenicillium sp. 6A-9
Keywords: محاسبه نظری; Azaphilone; Isocoumarin; Sponge; Eupenicillium sp.; Theoretical calculation; Cytotoxicity;
Theoretical calculation and experimental verification of Zn3V3O8 as an insertion type anode for LIBs
Keywords: محاسبه نظری; Zinc vanadium oxide; Theoretical calculation; Charge/discharge mechanism; Anode; Lithium ion battery;
Characterization of metal-bound water in bioactive Fe(III)-cyclophane complexes
Keywords: محاسبه نظری; Fe(III) complexes; Cyclophanes; Bioactive; Metal-bound water; Coordination geometry; Theoretical calculation;
Thioindigo: A novel cathode material of sodium ion battery predicted through dispersion-corrected density functional theory
Keywords: محاسبه نظری; The cathode materials; Organic materials; Theoretical calculation;
Pb10V6O25: A new lead vanadate with apatite structure
Keywords: محاسبه نظری; Pb10V6O25; Crystal structure; Optical properties; Theoretical calculation;
Methyl substitution effect in pyrolysis of coal-based model compound isomers
Keywords: محاسبه نظری; Methyl anisole isomers; Pyrolysis; SPI-TOFMS; Theoretical calculation; Isomerization reaction;