Keywords: تئوری DFT; Phenothiazine-triazine copolymer; DFT theory; Solvatochromism; Z-scan technique;
مقالات ISI تئوری DFT (ترجمه نشده)
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Keywords: تئوری DFT; Metalloporphyrin; Charge transfer complex; DFT theory; Benesi-Hildebrand method;
Keywords: تئوری DFT; Armchair BNNTs; No-stoichiometric; Work function; DFT theory;
Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets: A DFT study
Keywords: تئوری DFT; Boron nitride sheet; Graphene; Octahedral boron nitride fullerene; Homonuclear bonds; DFT theory;
Structural stability and vibrational analysis of beryllium sulfide BeS from the bulk to the (n,0) nanotubes. An ab initio description
Keywords: تئوری DFT; BeS nanotubes; DFT theory; Vibrational modes; Elastic properties; Nanomaterial design;
In silico characterization of nitric oxide adsorption on a magnetic [B24N36 fullerene/(TiO2)2]â nanocomposite
Keywords: تئوری DFT; Homonuclear nitrogen bonds; Boron nitride fullerene; (TiO2)2 cluster; Magnetic fullerenes; DFT theory;
Design of the magnetic homonuclear bonds boron nitride nanosheets using DFT methods
Keywords: تئوری DFT; Armchair hBN nanosheets; Homonuclear bonds; Magnetism; Work function; DFT theory;
Covalent functionalization of octagraphene with magnetic octahedral B6â and non-planar C6â clusters
Keywords: تئوری DFT; Octahedral B6â cluster; Non-planar C6â clusters; Magnetic Properties; Work function; DFT theory;
A DFT study of the electronic and magnetic properties of C36Si24 fullerenes
Keywords: تئوری DFT; C36Si24 fullerene; Electronic properties; Magnetic properties; Work function; DFT theory;
Electronic structure and optical properties of dilute boron-bismide quaternary alloys BxGa1-xAs1-yBiy/GaAs for infrared optoelectronic devices
Keywords: تئوری DFT; BGaAsBi/GaAs; Infrared optoelectronic devices; DFT theory; Electronic structure; Optical constants;
Synthesis, optical characterization and DFT calculations of electronic structure of Sb2O3 films obtained by thermal oxidation of Sb2S3
Keywords: تئوری DFT; Thin films; Sb2O3 oxide; Optical properties; DFT theory
Behavior of ionic species in sulfonated PEI using DFT simulations: A study to determine ionic conductivity
Keywords: تئوری DFT; Ion conductivity; DFT theory; Sulfonated poly (ether imide)
Coherent view of crystal chemistry and ab initio analyses of Pb(II) and Bi(III) lone pair in square planar coordination
Keywords: تئوری DFT; Lone pair (E) elements M* Pb(II), Bi(III); E-volume/adaptability; Stereochemistry; DFT theory; Electron localization function; Chemical bonding
Silicene on Ag(1Â 1Â 1): Geometric and electronic structures of a new honeycomb material of Si
Keywords: تئوری DFT; Silicene; Graphene; Two-dimensional material; Honeycomb structure; Dirac fermion; Topological insulator; Ag(1Â 1Â 1); STM; STS; DFT theory;
GGA-based analysis of the metformin adsorption on BN nanotubes
Keywords: تئوری DFT; Boron nitride nanotubes; Metformin; Point defects; DFT theory; Solvation
Adsorption of chitosan on BN nanotubes: A DFT investigation
Keywords: تئوری DFT; BN nanotubes; Amine group; Chitosan; DFT theory;
Electronic properties of functionalized (5,5) beryllium oxide nanotubes
Keywords: تئوری DFT; Beryllium oxide nanotubes; Hydroxyl; Point defects; Work function; DFT theory
Electrocatalysis: A direct alcohol fuel cell and surface science perspective
Keywords: تئوری DFT; Electrocatalysis; Methanol; Ethanol; Fuel cells; Sum frequency generation; DFT theory
Density functional study of structural and electronic properties of AlnAs (1 â¤Â n â¤Â 15) clusters
Keywords: تئوری DFT; AlnAs cluster; DFT theory; Stability;
Synthesis, luminescence properties, and theoretical insights of N-alkyl- or N,N-dialkyl-pyrene-1-carboxamide
Keywords: تئوری DFT; Pyrene; Pyrenecarboxamide; Fluorescent; Fluorescence quantum yield; DFT theory;
Carbon dioxide activation by La atom and La+ cation in the gas phase: A density functional theoretical study
Keywords: تئوری DFT; DFT theory; Potential energy surface; Intersystem; Lanthanum;
Theoretical study of activation Fe-O bond of FeO+ by CO in the gas phase
Keywords: تئوری DFT; Molecule orbital (MO); Crossing points (CPs); Natural bond orbital (NBO); DFT theory;
Theoretical study of the reaction of Ti+ with SCO in gas phase
Keywords: تئوری DFT; DFT theory; Potential energy surface; Transition-metal; SCO;
Comparative DFT study of electronic structure and geometry of copper and silver clusters: Interaction with NO molecule
Keywords: تئوری DFT; 82.65.Y; 71.24; 61.46; 31.15.ESilver clusters; Copper clusters; DFT theory; Electronic structure; Geometry; Adsorption
Ab initio quantum chemical studies on the reactions of CF3O2 with OH
Keywords: تئوری DFT; DFT theory; Potential energy surface; CF3O2; OH;
Theoretical study of the reaction of Sc+ with SCO in gas phase
Keywords: تئوری DFT; DFT theory; Potential energy surface; Transition-metal; SCO;
Theoretical study of the reaction of V+ with SCO in gas phase
Keywords: تئوری DFT; DFT theory; Potential energy surface; Transition-metal; SCO;
Ab initio quantum chemical studies of reaction mechanism for CH2CO with NCO
Keywords: تئوری DFT; DFT theory; Potential energy surface; Rate constant; Ketene; NCO;
Study of geometric structure, electronic state and stability of GanPm clusters
Keywords: تئوری DFT; GanPm clusters; DFT theory; Geometric configuration; Ground state; Stability;