Keywords: روش عملیاتی تراکم; Density functional method; 1,3,4-oxadiazole; Electronic properties; Absorption properties; Optoelectronic devices;
مقالات ISI روش عملیاتی تراکم (ترجمه نشده)
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Keywords: روش عملیاتی تراکم; Reusable thermal protective coatings of spacecrafts; Heterogeneous catalytic reactions; Cluster; Quantum mechanics; Density functional method;
The reaction pathways of the oxygen reduction reaction on IrN4 doped divacancy graphene: A theoretical study
Keywords: روش عملیاتی تراکم; IrN4 doped graphene; Oxygen reduction reaction; Reaction mechanism; Density functional method;
DFT+U study on the electronic structures and optical properties of pyrite and marcasite
Keywords: روش عملیاتی تراکم; Pyrite; Marcasite; Electronic structures; Optical properties; Density functional method;
A theoretical study of stability and vacancy replenishing of MoO3(0Â 1Â 0) surfaces in oxygen atmosphere
Keywords: روش عملیاتی تراکم; MoO3(0Â 1Â 0); Theoretical surface phase diagram; Oxygen vacancies; Replenishing process; Density functional method;
Synthesis, molecular structure, FT-IR, FT-Raman and XRD spectroscopic investigations of (E)-1-(5-((4-bromophenyl)diazenyl)-2- hydroxyphenyl)ethanone: A comparative DFT study
Keywords: روش عملیاتی تراکم; Azo compounds; Bromophenyl; X-ray structure determination; Vibrational assignment; Density functional method
Ionic liquids based on α-amino acids; a structural insights into [dMA][AA] and computational evaluation of the hydrogen bonds
Keywords: روش عملیاتی تراکم; Ionic liquid; Amino acid; Density functional method; Atoms in molecules;
Framework-solvent interactional mechanism and effect of NMP/DMF on solvothermal synthesis of [Zn4O(BDC)3]8
Keywords: روش عملیاتی تراکم; solvothermal synthesis; [Zn4O(BDC)3]8; N-methyl-2-pyrrolidone; interactional mechanism; COSMO solvation model; density functional method;
Phosphorescent Ir(III) complexes bearing the unique PPh2 unit: The electronic structures, optical properties and phosphorescence mechanism from TD-DFT investigation
Keywords: روش عملیاتی تراکم; Density functional method; Phosphorescence; Iridium complexes; PPh2 unit;
A DFT study on the structures and stabilities of As-doped Sinâ1 (n = 2-15) clusters
Keywords: روش عملیاتی تراکم; As-doped silicon clusters; Structure; Stability; Density functional method; HOMO-LUMO gap;
Vibrational spectra of Ti:C2H4(nH2) and Ti:C2H4(nD2) (n = 1–5) complexes and the equilibrium isotope effect: Calculations and experiment
Keywords: روش عملیاتی تراکم; Hydrogen storage; Organometalic complex; Equilibrium isotope effect; Vibrational spectra; Density functional method
Theoretical studies of d–d and d–π–d magnetic interactions in (EDT-TTFVO)2FeBr4 crystals
Keywords: روش عملیاتی تراکم; Molecular magnetism; Organic superconductor; Effective exchange integral; Ab initio MO method; Density functional method; EDT-TTFVO; FeBr4
An experimental and theoretical approach to molecular structure of 4-benzoyl-5-phenyl-1-p-methoxyphenyl-1H-pyrazole-3-carboxylic acid methanol solvate
Keywords: روش عملیاتی تراکم; X-ray structure determination; Hartree-Fock; Vibrational assignment; Density functional method; 1H; 13C NMR;
First-principle study of AunFe (n = 1-7) clusters
Keywords: روش عملیاتی تراکم; AunFe clusters; Geometrical structure; Relative stability; Magnetic moment; Density functional method;
Density functional study of AunNiâ (n=1-5) cluster anions
Keywords: روش عملیاتی تراکم; Au-Ni cluster anions; Geometrical configuration; Density functional method;
Molecular interactions and normal vibrations of Fe-bis(trifluoromethanesulfonyl)imide and 1-ethyl-3-methylimidazolium-Fe-bis(trifluoromethanesulfonyl)imide ionic liquids: A density functional study
Keywords: روش عملیاتی تراکم; Density functional method; Molecular interactions; Frequency shift;
Density functional theory calculations of the internal rotations and vibrational spectra of 2-, 3- and 4-formyl pyridine
Keywords: روش عملیاتی تراکم; Density functional method; Vibrational wavenumbers; Infrared spectra; Formyl pyridine; Pyridine carboxaldehydes
Characterization of agostic interactions in theory and computation
Keywords: روش عملیاتی تراکم; Agostic interactions; Chemical bond; Density functional method; Ab initio calculations; Computational chemistry; Natural bond orbitals; Atoms in molecules; Electron localization function
Geometries, stabilities, and electronic properties of Y-doped Sin (n = 1-16) clusters: A relativistic density functional investigation
Keywords: روش عملیاتی تراکم; Stability; Charge transfer; HOMO-LUMO gap; Silicon-metal clusters; Density functional method;
The selenium oxygen clusters SeOn (n = 1-5) and their anions: Structures and electron affinities
Keywords: روش عملیاتی تراکم; Selenium oxygen clusters; Density functional method; Adiabatic electron affinity; Vertical electron affinity; Vertical detachment energy;
The selenium clusters Sen (n = 1-5) and their anions: Structures and electron affinities
Keywords: روش عملیاتی تراکم; Selenium clusters; Density functional method; Adiabatic electron affinity; Vertical electron affinity; Vertical detachment energy;
Theoretical studies on the role of bridging group of Cp ligands for the Ziegler-Natta catalysis
Keywords: روش عملیاتی تراکم; Ab initio MO; Density functional method; Ziegler-Natta catalysis;
Theoretical studies of d–d magnetic interaction in organic superconductors
Keywords: روش عملیاتی تراکم; Molecular magnetism; Organic superconductor; Effective exchange integral; Ab initio MO method; Density functional method; κ-(BETS)2FeX4 (X = Cl, Br); Magnetic d–d interaction
Ab initio and DFT studies of the molecular structures and vibrational spectra of succinonitrile
Keywords: روش عملیاتی تراکم; Density functional method; Ab initio; Vibrational frequencies; Infrared spectra; Raman spectra; Succinonitrile; 1,2-Dicyanoethane;
Structures and Potential Energy Functions of PdN and PdN2 Molecules
Keywords: روش عملیاتی تراکم; PdN; PdN2; Density functional method; Relativistic effective core potential (RECP); Many-body expansion potential energy function;
Modeling of the structure and vibrational spectra of 2-biphenylmethanol using B3LYP method
Keywords: روش عملیاتی تراکم; 2-Biphenylmethanol; Anharmonicity; Density functional method; Hydrogen bond; IR spectra; Raman spectra;
Theoretical investigation of the structure and vibrational spectra of carbamoyl azide
Keywords: روش عملیاتی تراکم; Density functional method; Ab initio; Vibrational frequencies; Infrared spectra; Raman spectra; Carbamyl azide; Carbamoyl azide
Theoretical studies in local coordination and vibrational spectra of M+CH3O(CH2CH2O)nCH3 (n = 2-7) complexes (M = Na, K, Mg and Ca)
Keywords: روش عملیاتی تراکم; Hartree-Fock; Density functional method; Molecular interactions;
Theoretical investigation of the structure and vibrational spectra of diethynyl ketone
Keywords: روش عملیاتی تراکم; Density functional method; Ab initio; Vibrational frequencies; Infrared spectra; Raman spectra; Diethynyl ketone; Penta-1,4-diyne-3-one;
Ab initio and density functional calculations of the structures and vibrational spectra of formaldoxime
Keywords: روش عملیاتی تراکم; Density functional method; Ab initio; Vibrational frequencies; Infrared spectra; Raman spectra; Formaldoxime; formaldehyde oxime.;
Theoretical direct evaluation of inter-dimer J values in BETS salts
Keywords: روش عملیاتی تراکم; Molecular magnetism; Organic superconductor; Effective exchange integral; Ab initio MO method; Density functional method; BETS; Periodic condition; Molecular cluster
Conformational study of galphimines A and B
Keywords: روش عملیاتی تراکم; Galphimia glauca; Galphimine; Hydrogen bond; Density functional method;