Keywords: تراکم چرخش; Graphene; Disorder; Density functional theory; Tight binding method; Electronic structure; Spin density; Arm chair-and zigzag-graphene nanoribbons;
مقالات ISI تراکم چرخش (ترجمه نشده)
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Keywords: تراکم چرخش; Intermolecular magnetism; Radical; Spin density; Overlap integral; Theoretical calculation;
Keywords: تراکم چرخش; ORR; Doping; Spin density;
Keywords: تراکم چرخش; Graphene nanoribbons; Thermoelectric transport; Rashba spin-orbit interaction; Dephasing scattering; Spin density;
Keywords: تراکم چرخش; Phenol; Thiophenol; Benzeneselenol; Dipole moment; Homolytic bond cleavage; Spin density;
Keywords: تراکم چرخش; Hydrogen atom; C60; Spin density; Hydrogenated fullerene; DFT
Keywords: تراکم چرخش; Hydroxyphenylacetic acid isomers; Polymer; Electropolymerization; DFT calculations; Radical cation; Spin density
Conformational control of cofactors in nature: The effect of methoxy group orientation on the electronic structure of ubisemiquinone
Keywords: تراکم چرخش; Ubisemiquinone; Density functional; Isotropic hyperfine coupling; Spin density; Methoxy group;
Correlation between spin density and Vth instability of IGZO thin-film transistors
Keywords: تراکم چرخش; Electron spin resonance; Spin density; IGZO; Thin-film transistor; Positive gate bias temperature stress; Negative gate bias temperature illumination stress;
Experimental and computational study on the electrochemistry of meso-tetrasubstituted porphyrins: Effects of resonance and inductive substituents
Keywords: تراکم چرخش; Meso-porphyrins; Electrochemistry; DFT calculations; Inter-Ï conjugation; Spin density;
Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4
Keywords: تراکم چرخش; Morphology; Wulff construction; Surface energy; Spin density; Magnetism; Co3O4;
Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study
Keywords: تراکم چرخش; MnTiO3; Magnetism; Multiferroic properties; Morphology; Wulff's construction; Surface energy; Spin density;
Is the bonding cumulenic or polyacetylenic in nonatetraynylidene?
Keywords: تراکم چرخش; Equilibrium geometry; Cumulenic biradical; Polyacetylene; HC9H; Nonatetraynylidene; Spin density;
Synthesis, electron paramagnetic resonance studies and molecular calculations of N-aminopyrimidine salicylaldiminato copper (II) complex
Keywords: تراکم چرخش; Schiff bases; Cu(II) complex; Electron paramagnetic resonance; Spin density; Quantum chemical calculations;
An appraisal of the hydrogen atom transfer mechanism for the reaction between thiourea derivatives and OH radical: A case-study of dimethylthiourea and diethylthiourea
Keywords: تراکم چرخش; Thiourea derivatives; Hydrogen transfer mechanism; NH bond dissociation enthalpy; Radical scavenger; Spin density;
Antiferromagnetic MnN layer on the MnGa(001) surface
Keywords: تراکم چرخش; Surfaces; Stability; Spin density; Ferromagnetic/antiferromagnetic alignment;
Electronic structures of hydrogen functionalized carbon nanotube: Density functional theory (DFT) study
Keywords: تراکم چرخش; CNT; Spin density; Hyperfine coupling constant; Potential energy curve;
Spin contamination analogy, Kramers pairs symmetry and spin density representations at the 2-component unrestricted Hartree-Fock level of theory
Keywords: تراکم چرخش; Spin contamination; Kramers pair; Spin density; 2-component; Unpaired electron; General complex;
Organic-based magnetic semiconductor thin film of Fe(TCNQ)x∼2 developed by physical vapor deposition and local spin density induced core-level shifts
Keywords: تراکم چرخش; Organic-based magnet; Magnetic semiconductor; XPS; Spin density
Adsorption of nitrogen dioxide on C30B15N15 heterofullerene: AIM and NBO study via DFT
Keywords: تراکم چرخش; DFT; C30B15N15; QTAIM; NBO; Spin density; Chemisorption; Covalent interaction
Influence of a magnetic field applied during the quenching process on the spin density and nanoscale structure of an amorphous Fe-B ribbon
Keywords: تراکم چرخش; Induced magnetic anisotropy; FeB; Mössbauer spectroscopy; Spin density; Positron lifetime spectroscopy;
Correlation structure–properties of poly(3-methyl-thiophene) (P3MTh) synthesized using TiCl4 as an oxidant
Keywords: تراکم چرخش; Thiophene; Infrared; Spin density; Electronic structure; Force constants
DFT study of the adsorption of Ni on Anatase (0Â 0Â 1) surface
Keywords: تراکم چرخش; DFT; Anatase; TiO2; (0Â 0Â 1) Surface; Ni; Adsorption; Spin density;
Study of the picture change error at the 2nd order Douglas Kroll Hess level of theory. Electron and spin density and structure factors of the Bis[bis(methoxycarbimido) aminato] copper (II) complex
Keywords: تراکم چرخش; Picture change error; PCE; Correction; Electron density; Spin density; Copper atom; Mulliken populations; DKH; Structure factors;
Quantitative proton density mapping: correcting the receiver sensitivity bias via pseudo proton densities
Keywords: تراکم چرخش; Proton density; Spin density; Water content; Receiver sensitivity profile; T1;
Magnetic and electronic properties of nanocrystalline Gd3Fe5O12 garnet
Keywords: تراکم چرخش; Nanocrystalline garnet; Magnetization; Local random anisotropy; DOS; Moment magnetic; Spin density
Reversible dimerization of the anion radicals of some dicyanonaphthalenes
Keywords: تراکم چرخش; Anion radical; Dimerization; Cyclic voltammetry; Spin density;
The correlation between magnetism and structures for new solvent free iron(III) and chromium(III) homoleptic 8-quinolinato complexes
Keywords: تراکم چرخش; 8-Hydroxyquinoline; Magnetism; DFT; Magneto-structural correlation; Spin density;
Quantum mechanical study of antioxidative ability and antioxidative mechanism of rutin (vitamin P) in solution
Keywords: تراکم چرخش; Rutin; Antioxidant; DFT calculation; BDE; Exothermic; Spin density;
Significant increase in humidity sensing characteristics of praseodymium doped magnesium ferrite
Keywords: تراکم چرخش; Pr; MgFe2O4; Spin density; Porosity; Humidity hysteresis
Methodology to determine the NMR chemical shifts of carbon atoms with radical character: A case of low-spin bis(tert-butylisocyanide) complex of (meso-tetrapropylporphyrinato)iron(III)
Keywords: تراکم چرخش; TPrP, Dianion of 5,10,15,20-tetrapropylporphyrin; TiPrP, Dianion of 5,10,15,20-tetraisopropylporphyrin; tBuNC, tert-butylisocyanide; 4-CNPy, 4-cyanopyridineIron porphyrin; 13C NMR; Spin density; Self-exchange electron transfer; Electron configuration
A through-space charge transfer mechanism for explaining the oxidation of 2-chlorophenol on a tetrasulphonated nickel(III) phthalocyanine
Keywords: تراکم چرخش; Through-space; Charge transfer; Nickel phthalocyanine; Spin density; Chlorophenol; Porphyrin;
Nonsingular Dirac particles in spacetime with torsion
Keywords: تراکم چرخش; Einstein-Cartan gravity; Torsion; Spin density; Dirac Lagrangian; Kerr-Newman singularity; Ultraviolet cutoff; Micro black holes;
Copper(II) complexes of thioarylazo-pentanedione: Structures, magnetism, redox properties and correlation with DFT calculations
Keywords: تراکم چرخش; Azoacetylacetonate; Copper(II) complex; Bridged dimer; Antiferromagetic coupling; Spin density
Radical CpNi(dithiolene) and CpNi(diselenolene) complexes: Synthetic routes and molecular properties
Keywords: تراکم چرخش; Dithiolene ligand; Cyclopentadienyl (Cp); Nickel complexes; Magnetic properties; Spin density; EPR; NIR
Antioxidant property of quercetin–Cr(III) complex: The role of Cr(III) ion
Keywords: تراکم چرخش; Quercetin–Cr(III) complex; Antioxidant activity; BDE; IP; Spin density; HOMO
Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds
Keywords: تراکم چرخش; Magnetic materials; Spin density; NMR spectroscopy; Density functional theory; Paramagnetic NMR theory
Electron paramagnetic resonance of gamma-irradiated single crystals of 3-nitroacetanilide
Keywords: تراکم چرخش; EPR; 3-Nitroacetanilide; Radicals; Spin density
Experimental and theoretical study of the spin ground state of the high-spin molecular cluster [NiII{NiII(CH3OH)3}8(μ-CN)30{WV(CN)3}6] · 15CH3OH by polarised neutron diffraction and density functional theory calculations
Keywords: تراکم چرخش; High-spin molecules; Density functional calculations; Exchange coupling; Spin density; Ferromagnetic coupling;
Y3Fe5O12 yttrium iron garnet and lost magnetic moment (computing of spin density)
Keywords: تراکم چرخش; Oxide materials; Electronic band structure; Spin density
Experimental spin density in the high spin ground state of the Fe8pcl cluster
Keywords: تراکم چرخش; Molecular cluster; Single molecule magnet; Spin density; Spin populations; Polarised neutron diffraction;
Control in spin-delocalization into the 2-substituted Ï-systems in 3-oxophenalenoxyl neutral radicals: evaluation by their dimeric structures and DFT calculations
Keywords: تراکم چرخش; 3-Oxophenalenoxyl; Neutral radical; Dimeric compounds; Spin density;
Dependence of the radical g-tensor on the molecular environment. Sulfur-centered radicals of thiocytosine in the cytosine crystal matrices
Keywords: تراکم چرخش; Density functional; g-Tensor; Thiocytosine radical; Spin density;
Electronic states of radical cations of all-trans oligo[methyl(phenyl)silane]
Keywords: تراکم چرخش; Oligosilane; Radical cation; DFT; Ab initio; Spin density; Excitation energy
Thermal rearrangement of 2-acetoxy-2,6,6-trimethylbicyclo[3.1.0]hexane: Theoretical elucidation of the mechanism
Keywords: تراکم چرخش; Diradical intermediates; Singlet diradicals; Reaction profile; Bicyclic alkenes; Spin density;
Ortho–para H2 conversion on multiple-decked sandwich clusters of M(C6H6)2 (M = Mn, Fe, Co) induced by an inhomogeneity of spin density distribution
Keywords: تراکم چرخش; Hydrogen molecule; Spin density; Magnetic moment; Catalyst; Inhomogeneity; o–p H2 conversion; Hyperfine contact interaction; Organometallic
Study on the ferrimagnetic ground state of a phenylene molecule chain
Keywords: تراکم چرخش; 71.45Lr; 75.10Lp; 75.30FvPhenylene molecule; Ferrimagnetism; Spin density; Charge density
Faster approximate force calculations via quasi-spin density exchange-correlation functionals
Keywords: تراکم چرخش; 31.15.âp; 31.15.Ew; 71.15.âm; 71.15.Mb; 82.20.Wt; Density functional theory; Spin density; Molecular dynamics simulation; Graded sequence of approximations for materials simulation;
A DFT study of the reactivity of OH groups in quercetin and taxifolin antioxidants: The specificity of the 3-OH site
Keywords: تراکم چرخش; Flavonoid; Antioxidant; DFT; BDE; Spin density
Centric scan SPRITE for spin density imaging of short relaxation time porous materials
Keywords: تراکم چرخش; SPRITE MRI; Centric scan; Spin density; Porous media; Single exponential FID;