Keywords: عملکردی فشرده; Redox reaction; Metal oxo complex; Density functional; Benchmark; CCSD(T) reference;
مقالات ISI عملکردی فشرده (ترجمه نشده)
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Keywords: عملکردی فشرده; Density functional; Tight-binding (DFTB); Graphene; Defects; Electronic properties;
Keywords: عملکردی فشرده; Graphene; Transmission; Density functional; Doping
Keywords: عملکردی فشرده; Surface energy; Galfenol; Grain orientation; Density functional; Calculations; Contact angle measurement;
Keywords: عملکردی فشرده; Density functional; Theoretical chemistry; Ionic liquids; Physicochemical properties; Geometry optimization; Cations/anions;
Keywords: عملکردی فشرده; van der Waals interaction; Organic solids; First-principles method; Density functional; Cohesive property; Band structure;
Keywords: عملکردی فشرده; Cluster expansion; Monte Carlo; Density Functional; Redox; Fuel cell; Atomic ordering; Lanthanum perovskite; Yttria-stabilized zirconia
Keywords: عملکردی فشرده; Isobavachalcone; 4-Hydroxyderricin; Density functional; Vibrational spectra; NMR; UV–vis absorption spectra
Keywords: عملکردی فشرده; Elastic modulus; Stress tensor; Density functional; Hooke's law
Keywords: عملکردی فشرده; Carbon nanotubes; Adsorption; Density functional; Singlet oxygen; Triplet oxygen; Substitutional doping;
Bonding modes in bis(benzene)beryllium(0): A density functional and Møller-Plesset computational investigation
Keywords: عملکردی فشرده; Sandwich complex; Organoberyllium; Density functional; Bis(benzene)beryllium(0); Hapticity; Møller-Plesset;
Conformational control of cofactors in nature: The effect of methoxy group orientation on the electronic structure of ubisemiquinone
Keywords: عملکردی فشرده; Ubisemiquinone; Density functional; Isotropic hyperfine coupling; Spin density; Methoxy group;
The psml format and library for norm-conserving pseudopotential data curation and interoperability
Keywords: عملکردی فشرده; Pseudopotential; Density functional; Electronic structure;
Analytical and structural investigation via infrared spectroscopy and density functional methods of cuprous complexes of the antioxidant tripeptide glutathione (GSH). Synthesis and characterization of a novel CuI-GSH compound
Keywords: عملکردی فشرده; Copper(I); Glutathione complexes; Analytical investigation; Infrared spectroscopy; Density functional; Antioxidants;
Comparison of DFT functionals for prediction of band gap of conjugated polymers and effect of HF exchange term percentage and basis set on the performance
Keywords: عملکردی فشرده; Conjugated polymers; Band gap; Density functional; Basis set; HF exchange term;
High halogenated nitrobenzene hydrogenation selectivity over nano Ir particles
Keywords: عملکردی فشرده; Halogenated nitrobenzene; Selective hydrogenation; Sub-nano Ir; Density functional;
Geometric and electronic properties in a series of phosphorescent heteroleptic Cu(I) complexes: Crystallographic and computational studies
Keywords: عملکردی فشرده; Bisphosphines; Copper(I); Density functional; Crystal structure; Excited state;
Hoveyda-Grubbs complexes with boryl anions are predicted to be fast metathesis catalysts
Keywords: عملکردی فشرده; Metathesis; Catalysis; Density functional; N-heterocyclic carbenes; Boryl anions;
Adsorption of CsCl on porous SiO2 glass surface: experimental results and ab-initio calculations
Keywords: عملکردی فشرده; Porous silica; Adsorption; Glass; Density functional
Triberyllium cluster sandwich complexes: A density functional investigation
Keywords: عملکردی فشرده; Inverse-sandwich complex; Sandwich complex; Triple-decker sandwich complex; Triberyllium cluster; Density functional
Growth pattern and electronic property of Si12C12-assembled structures
Keywords: عملکردی فشرده; Si12C12 cluster; Stability; Density functional;
Effect of multiple and adjacent cage occupancies on host-guest interaction and NMR chemical shifts in gas hydrates
Keywords: عملکردی فشرده; Gas hydrates; Chemical shift; Cage occupancy; Density functional;
Electronic structure and optical properties of V- and Nb-doped ZnO from hybrid functional calculations
Keywords: عملکردی فشرده; ZnO; Density functional; Optical property; Visible light absorptions;
Ring- and side-group conformational properties of di-O-acylated xylopyranosides: A computational study
Keywords: عملکردی فشرده; Density functional; Dispersion correction; LPNO-CEPA/1; Ring conformation; Substituent and solvent effect;
The properties of hydrogenated derivatives of the alkali atom coated clusters C6M6 (MÂ =Â Li, Na): A density functional study
Keywords: عملکردی فشرده; C6; C6Li6; C6Na6; Electronic property; Hydrogen storage; Density functional;
A new chalcone structure of (E)-1-(4-Bromophenyl)-3-(napthalen-2-yl)prop-2-en-1-one: Synthesis, structural characterizations, quantum chemical investigations and biological evaluations
Keywords: عملکردی فشرده; Chalcone; Molecular structure; Spectroscopic analyses; Hartree-Fock; Density functional; Biological evaluations;
The density functional studies of the doped gold cages Au17M (MÂ =Â Cu, Ag, Li, Na, K)
Keywords: عملکردی فشرده; Au17; Magic cluster; Structural; Property; Density functional;
A study of the density functional methods on the photoabsorption of Bodipy dyes
Keywords: عملکردی فشرده; Bodipy; Photo-absorption; Sensitizer; Solar cell; Density functional; Solvent
Density functional studies of cubic elpasolites Cs2NaYX6 (X=F, Cl, Br) at ambient and elevated hydrostatic pressure
Keywords: عملکردی فشرده; Elpasolite; Density functional; Generalized gradient approximation; Local density approximation; Band gap; Phonon;
Suppression of boron segregation by interface Ge atoms at SiGe/SiO2 interface
Keywords: عملکردی فشرده; Diffusion; Segregation; Density functional; SiGe/SiO2 interface
The Fe substitution in Nd2(Fe,M)14B (MÂ =Â Si, Ge and Sn): A first-principles study
Keywords: عملکردی فشرده; Nd2Fe14B; Substitution energy; Permanent magnet; Density functional;
{Ru(CO)x}-core complexes with selected azoles: Synthesis, X-ray structure, spectroscopy, DFT analysis and evaluation of cytotoxic activity against human cancer cells
Keywords: عملکردی فشرده; {RuII(CO)3}2+-core complexes; X-ray diffraction; Density functional; Cytotoxicity test; CO releasing complexes
Synthesis, spectroscopic and DFT structural characterization of two novel ruthenium(III) oxicam complexes. In vivo evaluation of anti-inflammatory and gastric damaging activities
Keywords: عملکردی فشرده; Ruthenium complexes; Anti-inflammatory drugs; Anti-cancer drugs; Density functional; Spectroscopy
Reductive debromination of decabromodiphenyl ether yields brominated dibenzofurans in a Pschorr-type cyclisation
Keywords: عملکردی فشرده; Decabromodiphenyl ether; Dissociative electron transfer; Brominated dibenzofurans; Pschorr-type cyclization; Density functional; Calculations;
Endohedrally doping the gold cage Au16- with an trivalent atom B, Al, Ga, and In: Density functional studies
Keywords: عملکردی فشرده; Au; Au16-; Structural; Electronic; Magic; Density functional;
Density functional studies of magic clusters Ga13M(MÂ =Â Li, Na, K, and Rb)
Keywords: عملکردی فشرده; Ga13; Ga13M(MÂ =Â Li, Na, K, and Rb); Magic cluster; Density functional;
First-principles prediction of half-metallicity at the low index surfaces of rocksalt KS
Keywords: عملکردی فشرده; Pseudo-potential calculations; Half-metallicity; Surface energy; Density functional;
The partitioning of La and Y in Nd–Fe–B magnets: A first-principles study
Keywords: عملکردی فشرده; Nd2Fe14B; Magnetic materials; Density functional
Fe magnetic moment formation and exchange interaction in Fe2P: A first-principles study
Keywords: عملکردی فشرده; Magnetic moment; Exchange interaction; Density functional
Electronic structure of Mg2Si by combining electron diffraction and first-principles calculations
Keywords: عملکردی فشرده; Convergent beam electron diffraction (CBED); Semiconductor; Electronic structure; Density functional;
A computational study of novel nitratoxycarbon, nitritocarbonyl, and nitrate compounds and their potential as high energy materials
Keywords: عملکردی فشرده; Nitratoxycarbon; Nitritocarbonyl; High-energy materials; Hartree-Fock; Density functional;
Influence of Ni and N on generalized stacking-fault energies in Fe–Cr–Ni alloy: A first principle study
Keywords: عملکردی فشرده; Density functional; Stainless steel; Stacking-fault energies; Alloys
A theoretical study on cellular antioxidant activity of selected flavonoids
Keywords: عملکردی فشرده; Flavonoids; Antioxidant; Free radicals; Density functional; Bond dissociation enthalpy
Structural properties of the trimetallic acetylide complex [{Ru(CO)2(η5C5H5)}3(η1:η1:η2:-CC)]+
Keywords: عملکردی فشرده; Density functional; Fluxional process; Acetylide complex; Transition state
Density functional study on the electronic properties, polarizabilities, NICS values, and absorption spectra of fluorinated fullerene derivative C60F17CF3
Keywords: عملکردی فشرده; C60; C60F18; C60F17CF3; Fullerene; Density functional;
X-ray structure and computational study for N-acryloyl-l-valine, a versatile monomer for preparing smart drug delivery carriers
Keywords: عملکردی فشرده; Acryloyl valine; X-ray structure; Density functional; Semi-empirical quantum mechanics; Hydrogels
DFT-BS examination of exchange coupling in chromium(III) dimers containing the μ1,2-squarato bridge
Keywords: عملکردی فشرده; Chromium(III); Density functional; Broken symmetry; Squarato; Dimer
Binding of viologen derivatives to cucurbit[8]uril
Keywords: عملکردی فشرده; Cucurbit[8]uril; Viologen; Density functional; Hydrogen bonding;
Solute–vacancy binding of the rare earths in magnesium from first principles
Keywords: عملکردی فشرده; Magnesium alloys; Rare earth; Vacancies; Density functional; Ab initio electron theory
Solvent effect on halogen bonding: The case of the I⋯O interaction
Keywords: عملکردی فشرده; Halogen bonding; Solvent effects; Density functional