Keywords: ساختار هندسی; Spatial distribution of thermal energy; Triangular lattice; Geometrical structure;
مقالات ISI ساختار هندسی (ترجمه نشده)
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Keywords: ساختار هندسی; First principles; Single-layer SiC; Geometrical structure; Electronic properties; Optical properties;
Keywords: ساختار هندسی; Cluster ions; Geometrical structure; Vibrational spectra; Barium diiodide; Enthalpies of formation; Thermodynamic functions; DFT; MP2 and MP4;
Keywords: ساختار هندسی; Barium dibromide; Cluster ions; DFT; MP2; MP4; Geometrical structure; Vibrational spectra; Enthalpies of ion molecular reactions; Enthalpies of formation; Thermodynamic functions;
Keywords: ساختار هندسی; Cesium chloride; Molecular and ionic clusters; Geometrical structure; Vibrational spectra; Thermodynamic properties;
Keywords: ساختار هندسی; Barium difluoride; Cluster ions; DFT; MP2; MP4; Geometrical structure; Vibrational spectra; Enthalpy of ion molecular reactions; Enthalpy of formation; Thermodynamic functions;
Graph regularized nonnegative matrix tri-factorization for overlapping community detection
Keywords: ساختار هندسی; Graph regularized; Geometrical structure; Nonnegative matrix tri-factorization; Community detection;
Investigation of Mn2O3 as impurity on the electrochemical hydrogen storage performance of MnO2CeO2 nanocomposites
Keywords: ساختار هندسی; Electrochemical hydrogen storage; Discharge capacity; Geometrical structure; MnO2-CeO2 nanostructures; Thermal decomposition;
Geometrical and electronic structure of the molybdenum and tungsten halides MX3 and MX4 (MÂ =Â Mo, W; XÂ =Â F, Cl): Jahn-Teller effect and spin-orbit coupling
Keywords: ساختار هندسی; Halide complexes; Ab initio calculation; Electronic states; Geometrical structure; Jahn-Teller effect; Spin-orbit coupling;
Geometric, electronic and magnetic properties of Aun, Aunâ1Pt and Aunâ2Pt2 (n = 2-9) clusters: A first-principles study
Keywords: ساختار هندسی; Density functional theory; Bimetallic cluster; Geometrical structure; Relative stability; Magnetic property;
The structures and properties of (AgCl)n (n = 2-13)
Keywords: ساختار هندسی; (AgCl)n; Geometrical structure; Stability; Electronic structure;
Geometrical and electronic structure of the Ba-doped Sin (n = 1–12) cluster: A density functional study
Keywords: ساختار هندسی; Geometrical structure; Electronic structure; Density functional theory; Ba-doped Sin cluster
Exploring Cu2O/Cu cermet as a partially inert anode to produce aluminum in a sustainable way
Keywords: ساختار هندسی; Inert anode; Cermet; Aluminum production; Geometrical structure; Sustainable;
Geometries, stabilities, and magnetic properties of AunTi (n = 1-9) clusters: A density functional study
Keywords: ساختار هندسی; Geometrical structure; Relative stability; Magnetic property; AunTi cluster;
Locally discriminative spectral clustering with composite manifold
Keywords: ساختار هندسی; Spectral clustering; Composite manifold; Local linear regression; Geometrical structure
Injection of synthesized FePt nanoparticles in hole-patterns for bit patterned media
Keywords: ساختار هندسی; Bit patterned media; Synthesized FePt nanoparticle; Chemical bonding; Geometrical structure
Geometries, electronic and magnetic properties of hafnium clusters: A density functional calculation
Keywords: ساختار هندسی; Magnetic properties; Relative stabilities; Geometrical structure
Geometrical, electronic, and magnetic properties of small AunSc (n=1–8) clusters
Keywords: ساختار هندسی; AunSc cluster; Geometrical structure; Electronic and magnetic property
Molecular structure and intramolecular rearrangements in tris-2,2,6,6-tetramethyl-heptane-3,5-dione complexes, M(thd)3 (MÂ =Â B, Al, Ga, In, Tl) by DFT calculations
Keywords: ساختار هندسی; Metal beta-diketonates; Geometrical structure; Intramolecular rearrangements; Chemical bonding; Density-functional theory;
Geometrical structures in solution and solid phase of poly(propargyl ester)s prepared by using a [Rh(norbornadiene)Cl]2-cocatalyst
Keywords: ساختار هندسی; Poly(propargyl ester); Rh complex catalyst; Geometrical structure;
Kernel Discriminant Embedding in face recognition
Keywords: ساختار هندسی; Face recognition; Dimensionality reduction; Kernel trick; Graph Embedding; Fisher’s criterion; Nonlinear structure; Geometrical structure; Discriminant projection
The DFT study on the structures and properties of (AgBr)n (n ⩽ 6)
Keywords: ساختار هندسی; AgBr cluster; DFT; Geometrical structure; Stability; Electronic structure;
Geometries, stabilities, and magnetic properties of Cr@Aun (n=1–8n=1–8) clusters: Density functional theory study
Keywords: ساختار هندسی; AunCr clusters; Geometrical structure; Relative stability; Magnetic property
First-principle study of AunFe (n = 1-7) clusters
Keywords: ساختار هندسی; AunFe clusters; Geometrical structure; Relative stability; Magnetic moment; Density functional method;
Organic light-emitting devices (OLED) based on new triphenylamine derivatives
Keywords: ساختار هندسی; Electroluminescence; Electrochemical behavior; Triphenylamine; Naphthaline; Dibenzothiophene; Geometrical structure
Geometrical and electronic structures of the dication and ion pair in the geminal dicationic ionic liquid 1,3-bis[3-methylimidazolium-yl]propane bromide
Keywords: ساختار هندسی; Geminal dicationic ionic liquids; Geometrical structure; Electronic property; Hydrogen bonds; DFT;
Ab initio determination of molecular geometries and vibrational frequencies of CX3 COOH (X = H, F, Cl, Br)
Keywords: ساختار هندسی; Ab initio calculations; Geometrical structure; Vibrational assignments; Atomic charges
Comparison of molecular structure of alkali metal o-, m- and p-nitrobenzoates
Keywords: ساختار هندسی; o-, m- and p-nitrobenzoates; FT-IR; FT-Raman; NMR; Geometrical structure; Aromaticity indices
Density-functional theory study of structural and electronic properties of Ben+1Ben+1 and BenLi(n=2–12) clusters
Keywords: ساختار هندسی; N61.46.Bc; 31.15.Ew; 36.40.Mr; 61.72.WwClusters; Density-functional theory; Doping; Geometrical structure; Stability; Polarizability
Theoretical study on the structures and electronic spectra of novel quinoid 1,3,4-oxadiazole derivatives
Keywords: ساختار هندسی; Quinoid 1,3,4-oxadiazole derivative; Density functional theory; Geometrical structure; Electronic structure; Electronic spectra;
Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminobenzoates
Keywords: ساختار هندسی; 2-Aminobenzoates; FT-IR; FT-Raman; NMR; Geometrical structure;
Electronic and geometric structure of methyl oxirane adsorbed on Si(1 0 0)2 Ã 1
Keywords: ساختار هندسی; 79.60.âi; 79.60.Dp; 78.70.Dm; Adsorption; Electronic structure; Geometrical structure; Semiconductors;
Theoretical and experimental IR, Raman and NMR spectra in studying the electronic structure of 2-nitrobenzoates
Keywords: ساختار هندسی; 2-Nitrobenzoates; FT-IR; FT-Raman; NMR; Geometrical structure
First Principles Analysis for Electronic Structure of LaNi5-xCox Alloys
Keywords: ساختار هندسی; LaNi4.5Co0.5; LaNi4Co; Electronic structure; Density functional theory; Geometrical structure;
Molecular structure of 3-aminobenzoic acid complexes with alkali metals
Keywords: ساختار هندسی; 3-Aminobenzoates; FT-IR; FT-Raman; NMR; Geometrical structure
Vibrational and NMR spectra of alkali metal salts of 3-amino-, 3-hydroxy- and 3-halogenobenzoic acids
Keywords: ساختار هندسی; 3-Amino; 3-Hydroxy; 3-Halogenobenzoates; FT-IR; FT-Raman; NMR; Geometrical structure;