Keywords: محاسبه نظریه کاربردی تراکم; Density functional theory calculation; Ring-expanded base pair; Double-electron oxidation; Diradical character;
مقالات ISI محاسبه نظریه کاربردی تراکم (ترجمه نشده)
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Keywords: محاسبه نظریه کاربردی تراکم; Oxygen evolution reaction; Nanoplatelets; Iron diselenide; Density functional theory calculation;
Keywords: محاسبه نظریه کاربردی تراکم; Fischer-Tropsch synthesis; Reaction mechanism; Kinetic parameters estimation; Density functional theory calculation;
Keywords: محاسبه نظریه کاربردی تراکم; Pillar[5]quinone; Cathodic active material; Electrochemical property; Density functional theory calculation; Lithium-ion battery;
Keywords: محاسبه نظریه کاربردی تراکم; Cobalt oxide; Thermodynamic morphology; Surface energy; Density functional theory calculation;
Keywords: محاسبه نظریه کاربردی تراکم; Dyes; Substituted-sites; Absorption bands; Density functional theory calculation
Keywords: محاسبه نظریه کاربردی تراکم; Carbon dioxide capture; Density functional theory calculation; Mesoporous silica; Surface modification; Tetraethylenepentamine
Keywords: محاسبه نظریه کاربردی تراکم; Titanium implant; Collagen type I; IR spectrum; Amide I mode; Density functional theory calculation
Keywords: محاسبه نظریه کاربردی تراکم; Furfuryl alcohol; Oligomerization; Terminal CH2OH dimer; Density functional theory calculation
Keywords: محاسبه نظریه کاربردی تراکم; Rare earth catalytic material; Environment protection; Clear energy; Density functional theory calculation; Ceria catalysis
Keywords: محاسبه نظریه کاربردی تراکم; Polarizability; Methane hydrate; Density functional theory calculation; Shielding effect; Charge transfer;
Keywords: محاسبه نظریه کاربردی تراکم; Organic field-effect transistors; Fluorination; Transport parameter; Molecular packing; Density functional theory calculation;
The deposition characteristics of PAN/PPY on SiO2 substrate by density functional theory (DFT) calculations
Keywords: محاسبه نظریه کاربردی تراکم; SiO2 surface; PAN; PPY; Deposition; Density functional theory calculation;
Wavelength-dependent photochemistry of 2-azidovinylbenzene and 2-phenyl-2H-azirine
Keywords: محاسبه نظریه کاربردی تراکم; Azirine; Vinyl azide; Argon matrix; Wavelength-dependent photochemistry; Laser flash photolysis; Density functional theory calculation;
Synthesis of Cu7S4 nanoparticles: Role of halide ions, calculation, and electrochemical properties
Keywords: محاسبه نظریه کاربردی تراکم; Cu7S4; Density functional theory calculation; Morphology control; Halide ions; Li battery;
Photocatalytic performance of TiO2 nanocrystals with/without oxygen defects
Keywords: محاسبه نظریه کاربردی تراکم; TiO2; Defect; Optical property; Photocatalytic activity; Density functional theory calculation;
Low temperature atomic layer deposition of nickel sulfide and nickel oxide thin films using Ni(dmamb)2 as Ni precursor
Keywords: محاسبه نظریه کاربردی تراکم; ALD; Ni(dmamb)2; Surface chemistry; Density functional theory calculation;
Some properties of a new D-Ï-A dye based on hydroxyl-methoxybenzene donor and isophorone acceptor moiety: Effects of anion, ethylamine and temperature
Keywords: محاسبه نظریه کاربردی تراکم; D-Ï-A isophorone dye; Cyanide; Ethylamine; Temperature; Chemosensor; Density functional theory calculation;
Rational design of carbonaceous nanofiber/Ni-Al layered double hydroxide nanocomposites for high-efficiency removal of heavy metals from aqueous solutions
Keywords: محاسبه نظریه کاربردی تراکم; Carbonaceous nanofiber; Layered double hydroxide; Heavy metal ion; Sorption; Density functional theory calculation;
Effect of acidic aqueous solution on chemical and physical properties of polyamide NF membranes
Keywords: محاسبه نظریه کاربردی تراکم; Acid-catalyzed hydrolysis; Characterization; Semi/full-aromatic membrane; Density functional theory calculation; Twist angle;
Interaction of NpO2+ with Cl- in NaCaCl-type solutions at ionic strength of 6M: Effect of presence of Ca ion on interaction
Keywords: محاسبه نظریه کاربردی تراکم; Cl-; Density Functional Theory Calculation; Equilibrium Constants; Ionic Strength; NpO2+; Presence of Ca2+;
Two-dimensional porous polyphthalocyanine (PPc) as an efficient gas-separation membrane for ammonia synthesis
Keywords: محاسبه نظریه کاربردی تراکم; Gas separation; Polyphthalocyanine; Ammonia synthesis; Density functional theory calculation;
Threshold voltage modulation of polymer transistors by photoinduced charge-transfer between donor-acceptor dyads
Keywords: محاسبه نظریه کاربردی تراکم; Conjugated polymers; Polymer field-effect transistors; Threshold voltage; Photoinduced charge-transfer; Density functional theory calculation;
Experimental and theoretical studies of ZnO and MgO for the rapid coagulation of graphene oxide from aqueous solutions
Keywords: محاسبه نظریه کاربردی تراکم; Graphene oxide; Coagulation; ZnO; MgO; Density functional theory calculation;
Density functional theory study of the interaction of hydrogen with TMC2H2(TM=Sc-Ni)
Keywords: محاسبه نظریه کاربردی تراکم; Hydrogen storage; 3d transition-metal-acetylene complexes; ab initio molecular dynamics calculations; Density functional theory calculation;
Crystal structure, vibrational spectra, optical properties and density functional theoretical approach of [Bz-4-NH2Py]4[CdCl4]2·H2O
Keywords: محاسبه نظریه کاربردی تراکم; Tetrachlorocadmate(II); Crystal structure; Vibrational spectra; Nonlinear optical properties; Density functional theory calculation;
High efficient catalytic degradation of PNP over Cu-bearing catalysts with microwave irradiation
Keywords: محاسبه نظریه کاربردی تراکم; Catalytic activity; Catalytic mechanism; Density functional theory calculation; Microwave activation;
Structural and elastic DFT study of four structures for Cu2ZnSnS4 under high pressure
Keywords: محاسبه نظریه کاربردی تراکم; Cu2ZnSnS4; Density functional theory calculation; Structural property; Elastic property;
Area-selective chemical vapor deposition of Co for Cu capping layer
Keywords: محاسبه نظریه کاربردی تراکم; Selective CVD; CoCp(CO)2; Co capping; Cu interconnect; Density functional theory calculation
Theoretical study of bis(N-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)ethanimidamidato)M complexes (MÂ =Â Co, Ni, Cu, Zn, Pd, Cd): Structural, electronic and optical properties
Keywords: محاسبه نظریه کاربردی تراکم; Density functional theory calculation; Time-dependent density functional theory calculation; Spectroscopic properties; Electronic structure;
Theoretical study of the effect of ligand topology on Fe(IV)O and Ru(IV)O complex reactivities
Keywords: محاسبه نظریه کاربردی تراکم; Non-heme; Density functional theory calculation; Hydrogen abstraction; Ligand topology effect
Understanding the interactions between lithium polysulfides and N-doped graphene using density functional theory calculations
Keywords: محاسبه نظریه کاربردی تراکم; Lithium-sulfur battery; Shuttling effect; Density functional theory calculation; Nitrogen-doping; Graphene;
Adsorption and diffusion of fluorine on Cr-doped Ni(111) surface: Fluorine-induced initial corrosion of non-passivated Ni-based alloy
Keywords: محاسبه نظریه کاربردی تراکم; Ni-based alloy; Initial corrosion mechanism; Fluorine adsorption and diffusion; Density functional theory calculation;
Electric and structural properties of polymeric graphite carbon nitride (g-C3N4): A Density Functional Theory study
Keywords: محاسبه نظریه کاربردی تراکم; Graphite carbon nitride; Properties; Density Functional Theory calculation;
Electronic structure of defects in Sr2MgSi2O7:Eu2+,La3+ persistent luminescence material
Keywords: محاسبه نظریه کاربردی تراکم; Disilicate; Persistent luminescence; Electronic structure; Vacancy; Density functional theory calculation
Atomic layer deposition of ZrO2 thin film on Si(100) using {η5:η1-Cp(CH2)3NMe}Zr(NMe2)2/O3 as precursors
Keywords: محاسبه نظریه کاربردی تراکم; Atomic layer deposition; Linked cyclopentadienyl-amido Zr precursor; Tetragonal phase; Density functional theory calculation; Initial growth mechanism
Molecular dynamics simulations on the shear viscosity of Al2O3 nanofluids
Keywords: محاسبه نظریه کاربردی تراکم; Al2O3 nanofluids; Viscosity; Molecular dynamics simulation; Density functional theory calculation
Bis[octakis(2,6-dimethylphenoxy)phthalocyaninato] rare earth(III) complexes: Structure, spectroscopic, and electrochemical properties
Keywords: محاسبه نظریه کاربردی تراکم; Phthalocyanine; Rare earth; Sandwich complex; Molecular structure; Electrochemistry; Density functional theory calculation
Isolable atropisomers of 2-aryl indoline derivatives: determination of rotational barrier by density functional theory approach
Keywords: محاسبه نظریه کاربردی تراکم; 1-Acyl-2-aryl-3,3-dimethylindoline; Diastereomeric atropisomer; Restricted rotation; Density functional theory calculation;
Investigations on reverse cationic flotation of iron ore by using a Gemini surfactant: Ethane-1,2-bis(dimethyl-dodecyl-ammonium bromide)
Keywords: محاسبه نظریه کاربردی تراکم; Gemini surfactant; Reverse cationic flotation; Iron ores; Density functional theory calculation; Adsorption
Adsorption and decomposition of NH3 on Ir(111): A density functional theory study
Keywords: محاسبه نظریه کاربردی تراکم; Density functional theory calculation; Adsorption; Decomposition; Ammonia; Ir(111) surface;
Proton location in (CH3)3N-H+-(CH3OH)n: A theoretical and infrared spectroscopic study
Keywords: محاسبه نظریه کاربردی تراکم; Protonation; Proton affinity; Hydrogen bond network; Density functional theory calculation; Infrared spectroscopy;
Observation of varied characteristics of chlorine isotope effects of organochlorines in dechlorination reactions on different types of electron ionization mass spectrometers
Keywords: محاسبه نظریه کاربردی تراکم; Dechlorination reactions; Tetrachloroethylene; Trichloroethylene; Electron ionization mass spectrometry; Chlorine isotope effects; Density functional theory calculation;
Tuning the catalytic property of TiO2 nanotube arrays for water splitting
Keywords: محاسبه نظریه کاربردی تراکم; Density functional theory calculation; Doping; TiO2 nanotube arrays; Water splitting; Overpotential
Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene
Keywords: محاسبه نظریه کاربردی تراکم; Polycrystalline graphene; Grain misorientation; Grain boundary rotation; Disclination; Density functional theory calculation
Quantum chemical characterization of magnesium carbenoids
Keywords: محاسبه نظریه کاربردی تراکم; Carbene; Density functional theory calculation; Magnesium carbenoid; Natural bond orbital analysis; Quantum chemical calculation; Substitution reactionDFT, density functional theory; NBO, natural bond orbital; LUMO, lowest unoccupied molecular orbital; HO
Interfacial structure of Co porphyrins on Au(111) electrode: Interaction of porphyrin molecules with substrate
Keywords: محاسبه نظریه کاربردی تراکم; Au(111); X-ray diffraction; Density functional theory calculation; Scanning tunneling microscopy; Metalloporphyrin;
Adsorption of 2,6-di-t-butyl-p-hydroxytoluene (BHT) on gold nanoparticles: Assignment and interpretation of surface-enhanced Raman scattering
Keywords: محاسبه نظریه کاربردی تراکم; Surface-enhanced Raman scattering; Gold nanoparticles; 2,6-Di-t-butyl-p-hydroxytoluene; Density functional theory calculation; Limit of detection;
A rapid and sensitive colorimetric assay method for Co2+ based on the modified Au nanoparticles (NPs): Understanding the involved interactions from experiments and simulations
Keywords: محاسبه نظریه کاربردی تراکم; Au nanoparticles; 2-Thioethanoate; Cobalt ions; Fourier transform infra-red spectroscopy; X-ray photoelectron spectroscopy; Density functional theory calculation
Gas-phase hydrogen deuterium exchange behavior of lysine and its homologs
Keywords: محاسبه نظریه کاربردی تراکم; Hydrogen/deuterium exchange; Amino acid; Ion trap mass spectrometer; Density functional theory calculation