Keywords: ابتدا مطالعه Ab; Disodium terephthalate; Sodium ion batteries; Sodium insertion mechanism; Voltage profile; ab initio study;
مقالات ISI ابتدا مطالعه Ab (ترجمه نشده)
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Keywords: ابتدا مطالعه Ab; Molecular ions; 1-Nitropropane radical cation; Fragmentation pathways; McLafferty rearrangement; Ab initio study
Keywords: ابتدا مطالعه Ab; Methane hydrate; Replacement mechanism; N2/CO2 mixture; Ab initio study
Prediction of efficient promoter molecules of sH hydrogen hydrate: An ab initio study
Keywords: ابتدا مطالعه Ab; Hydrogen hydrate; Stability; Promoter molecule; Ab initio study;
Ab initio study of the molecular hydrogen occupancy in pure H2 and binary H2-THF clathrate hydrates
Keywords: ابتدا مطالعه Ab; Hydrogen hydrate; Cage occupancy; Stability; Ab initio study;
The spectroscopic constants and anharmonic force field of AgSH: An ab initio study
Keywords: ابتدا مطالعه Ab; Anharmonic force field; Spectroscopic constant; Equilibrium structure; Ab initio study
Potential multiferroic materials of Fe-substituted BiCoO3: An ab initio study
Keywords: ابتدا مطالعه Ab; Multiferroic materials; BiCoO3; Ab initio study;
First principles study about Fe adsorption on planar SiC nanostructures: Monolayer and nanoribbon
Keywords: ابتدا مطالعه Ab; Silicon carbide (SiC); Nanoribbons (NRs); Fe adsorption; Ab initio study; Spintronics
Half-metallic ferromagnetism in Ag-doped ZnO: An ab initio study
Keywords: ابتدا مطالعه Ab; Ferromagnetism; Electronic properties; Ag-doped ZnO; Ab initio study
A theoretical study of electronic spectra in the linear cationic chains NC2n+1N+ (n = 1-6)
Keywords: ابتدا مطالعه Ab; NC2n+1N+; Electronic spectra; Excited state; Ab initio study;
Ab initio study of structure and magnetism of bimetallic oxide clusters TiVOm, VMnOm, and MnCoOm, m = 3, 4
Keywords: ابتدا مطالعه Ab; Bimetallic oxide cluster; Ab initio study; Trioxide cluster; Tetroxide cluster; Molecular orbital;
An ab initio study of dissociative adsorption of H2 on FeTi surfaces
Keywords: ابتدا مطالعه Ab; FeTi; Hydrogen storage; Dissociative adsorption; Ab initio study
Electronic spectra of H2C2nH+ radicals (n = 2–6): An ab initio study
Keywords: ابتدا مطالعه Ab; H2C2nH+; Ab initio study; Vertical excitation energy; Exponential-decay curve
Structural and electronic properties of lithium ion battery anode material LiMN (M = Ni, Co, Cu)
Keywords: ابتدا مطالعه Ab; Electronic properties; Structural properties; LiMN (M = Ni, Co, Cu); Ab initio study
New molecular species of potential interest to interstellar chemistry: A theoretical study of MgSiN, MgNSi and related species
Keywords: ابتدا مطالعه Ab; MgSiN; MgNSi; Heats of formation; Ionisation energies; Proton affinities; Bond dissociation energies; Reaction enthalpies; Ab initio study;
Hydrogen bonding. Part 85: DFT molecular orbital study of C2h (H2O·Xâ)2 clusters - Multicenter bonding may account for stability of (H2O·Fâ)2 species
Keywords: ابتدا مطالعه Ab; Tetraalkylammonium fluoride monohydrates; Ab initio study; Multicenter bonds; Hydrate cluster stability;
Ab initio study of spectroscopic properties of CuAr, CuAr+ and CuArâ
Keywords: ابتدا مطالعه Ab; Spectroscopic properties; Ab initio study; CuAr molecule and its ions;
Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study
Keywords: ابتدا مطالعه Ab; Investigation of piezoelectricity; LaFeO3; Theoretical study; Ab initio study; Gaussian basis sets; GCHF method
Theoretical study on the aromaticity of dianions X32- (XÂ =Â Zn, Cd, Hg)
Keywords: ابتدا مطالعه Ab; Ab initio study; Density functional theory; Aromaticity; NICS;
Electronic structure and physicochemical properties of the anti-inflammatory pentapeptide produced by Entamoeba histolytica: A theoretical study
Keywords: ابتدا مطالعه Ab; Entamoeba histolytica; Anti-inflammatory peptides; Ab initio study; Electronic structure;
Reaction of N(2D) atoms with bromomethyl radicals: A theoretical study
Keywords: ابتدا مطالعه Ab; Nitrogen atom; Bromomethyl; Ab initio study; Potential energy surface; Spin crossing;
Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives
Keywords: ابتدا مطالعه Ab; Dibenzocycloheptene; Excitation dynamics; Ab initio study; Time-resolved absorption spectroscopy; Spin-orbit coupling;