Keywords: تحلیل باندینگ; Applied strain; Band structure; Bonding analysis; Honeycomb 2D SiC nanosheet;
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Electronic structure theory to decipher the chemical bonding in actinide systems
Keywords: تحلیل باندینگ; f-Elements; Actinide complexes; Molecular wave function analysis; Quantum chemical topology; Energy decomposition analysis; Bonding analysis;
Dative bonding in main group compounds
Keywords: تحلیل باندینگ; Main group complexes; Dative bonding; Electron-sharing bonding; Carbones; Ylidones; Bonding analysis;
Keywords: تحلیل باندینگ; CuCO; Cu(CO)2; Far infrared; Infrared spectrum; Structure; Bonding analysis; Renner-Teller effect;
Keywords: تحلیل باندینگ; Valence-bond theory; Multiple bonding; Bonding analysis;
Keywords: تحلیل باندینگ; Electronic structure; Bonding analysis; Density functional theory; Coordination chemistry; Natural bond analysis; Energy decomposition analysis
Keywords: تحلیل باندینگ; f-Elements; Actinide complexes; Molecular wavefunction analysis; Quantum chemical topology; Energy decomposition analysis; Bonding analysis
Electronic, bonding, linear, and nonlinear optical properties of Na2MGe2Q6 (M=Cd, Zn, Hg; Q=S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 two metal-mixed chalcogenide compounds: Insights from an ab initio study
Keywords: تحلیل باندینگ; ab initio calculation; Band structure; Bonding analysis; Second harmonic generation;
Study of structural, elastic, electronic, mechanical, optical and thermodynamic properties of NdPb3 intermetallic compound: DFT based calculations
Keywords: تحلیل باندینگ; NdPb3; Structural; Mechanical; Electronic; Bonding analysis; Optical and thermodynamic properties;
Ligands' Ï-donation and Ï-backdonation effects on metal-metal bonding in trinuclear [M3(Tr)2(L)3]2+ (Mâ¯=â¯Fe, Ni, Pd, Pt, Trâ¯=â¯tropylium and Lâ¯=â¯CO, HCN and C2H4) sandwich compounds: Theoretical investigation
Keywords: تحلیل باندینگ; Coordination chemistry; Electronic structure; NBO analysis; Bonding analysis;
Theoretical study of Ni+ assisted CC and CH bond activations of propionaldehyde in the gas phase
Keywords: تحلیل باندینگ; Density functional theory (DFT); Decomposition reaction; Charge decomposition analysis (CDA); Bonding analysis;
Synthesis and bonding model of chelate stabilized [Ph2P(CH2)nPPh2CF2]2+ (n = 2, 3) dications
Keywords: تحلیل باندینگ; Fluorinated carbones; Crystal structures; Multi nuclear NMR spectra; Quantum chemical calculations; Bonding analysis;
From micro-to macroscopic: Understanding optical properties in zinc-blend-derived materials Cu2ZnYX4(X = S, Se, Te, Y = Si, Ge, Sn) by means of the quantum chemical topology analysis
Keywords: تحلیل باندینگ; Ab initio calculation; Bonding analysis; Electronic population; Dipolar polarization
Molecular structure, bonding analysis and redox properties of transition metal–Hapca [bis(3-aminopyrazine-2-carboxylic acid)] complexes: A theoretical study
Keywords: تحلیل باندینگ; Electronic structure; Bonding analysis; Ionization potential; Electron affinity; Natural bond analysis
Bonding situation in silicon complexes [(L)2(Si2)] and [(L)2(Si)] with NHC and cAAC ligands
Keywords: تحلیل باندینگ; Donor-acceptor complex; N-heterocyclic carbenes; Silicon; Bonding analysis; Quantum chemical calculations;
The exceptions to the Walsh rules: Linear and cyclic structures of EX2 (EÂ =Â C, Si, Ge, Sn, Pb and XÂ =Â O, S, Se)
Keywords: تحلیل باندینگ; Group 14 elements; Density functional calculations; Relativistic effects; Bonding analysis; Harmonic vibrational frequencies;
On the Pd-C bonding in RPdX and RPdL2X (RÂ =Â CH3, C6H5; LÂ =Â PH3; XÂ =Â H, F, Cl, Br, I) compounds
Keywords: تحلیل باندینگ; Palladium; C-X bond activation; Bonding analysis; trans Influence; Outer core maxima;
Molecular properties and electronic structure of phenazine ligand in binuclear molybdenum and manganese metal complexes: A density functional theory study
Keywords: تحلیل باندینگ; Electronic structure; Bonding analysis; Density functional theory; Coordination chemistry; NBO analysis
Energy decomposition analysis of the metal-imine bond in [(CO)4M–SB] (M = Cr, Mo, W; SB: RHCN–CH2CH2–NCHR)
Keywords: تحلیل باندینگ; Metal-Schiff base complex; Bonding analysis; DFT calculation
The complex metal-rich boride Ti1+xRh2−x+yIr3−yB3 (x=0.68, y=1.06) with a new structure type containing B4 zigzag fragments: Synthesis, crystal chemistry and theoretical calculations
Keywords: تحلیل باندینگ; Metal-rich borides; Boron unit; Electronic structure; Bonding analysis; Site preference
Nature of the Teâ¯N intramolecular interaction in organotellurium compounds. A theoretical investigation by NBO and AIM methods
Keywords: تحلیل باندینگ; Bonding analysis; Chalcogen; Secondary interaction; Density functional calculation (DFT); NBO deletion;
Energy decomposition analysis of the metal–oxime bond in [M{RC(NOH)C(NO)R}2] (M = Ni(II), Pd(II), Pt(II), R = CH3, H, F, Cl, Br, Ph, CF3)
Keywords: تحلیل باندینگ; Metal–dioxime complexes; Bonding analysis; DFT calculations
Bonding analysis and electronic structure of transition metal–benzoquinoline complexes: A theoretical study
Keywords: تحلیل باندینگ; Electronic structure; Bonding analysis; Transition metal; Benzoquinoline ligand; Density functional theory
Bonding situation and stability of η1- and η6-bonded heteroarene complexes M(η1-EC5H5)6 and M(η6-EC5H5)2 (M = Cr, Mo, W; E = N, P, As, Sb, Bi)
Keywords: تحلیل باندینگ; DFT calculations; Heteroarene complexes; Bonding analysis
Ï-Borane complexes of nickel, palladium and platinum: A theoretical study
Keywords: تحلیل باندینگ; Borane complexes; Structure; Bonding analysis; DFT calculations;
Structure and coordinate bonding nature of the rhenium-Ï-borane complexes
Keywords: تحلیل باندینگ; Rhenium; Borane complexes; Structure; Bonding analysis; Density functional calculations;
The nature of metal-metal bond of the dimetallocene complexes [M2(η5-C5R5)2] (M = Zn, Cd, Hg; R = H, Me): An energy decomposition analysis
Keywords: تحلیل باندینگ; Metal-metal interactions; Metallocene; Bonding analysis; Density functional calculations; Energy decomposition;
Barrelane-like germanium clusters in Eu3Ge5: Crystal structure, chemical bonding and physical properties
Keywords: تحلیل باندینگ; Europium germanide; Crystal structure; Magnetic behavior; Electrical resistivity; Bonding analysis; Electron localization function
Theoretical investigation of the chemical bonds in metal chelates as emitting material for OLED
Keywords: تحلیل باندینگ; Bonding analysis; Energy partitioning; Mq3; OLED;
Chemical bonding in transition metal carbene complexes
Keywords: تحلیل باندینگ; Bonding analysis; Energy decomposition analysis (EDA); Charge decomposition analysis (CDA); Dewar–Chatt–Duncanson model; Bond strength