Keywords: محاسبات نیمه تجربی; Sensing mechanism simulation; Phthalocyanine/palladium oxide bi-layers; DMMP; Semi-empirical calculations; Dipole effect;
مقالات ISI محاسبات نیمه تجربی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: محاسبات نیمه تجربی; Lithium-ion batteries; Electrolyte solvents; Density functional theory calculations; Semi-empirical calculations; Benchmarking; Screening;
Antiradical activity of delphinidin, pelargonidin and malvin towards hydroxyl and nitric oxide radicals: The energy requirements calculations as a prediction of the possible antiradical mechanisms
Keywords: محاسبات نیمه تجربی; Delphinidin (PubChem CID: 128853); Pelargonidin (PubChem CID: 440832); Malvin (PubChem CID: 5458954); Anthocyanidines and anthocyanins; OH and NO radicals; ESR spectra; Semi-empirical calculations; DFT;
Keywords: محاسبات نیمه تجربی; QSPR; Semi-empirical calculations; Polycyclic aromatic molecules; OLED; UV absorption prediction
Keywords: محاسبات نیمه تجربی; Charge transfer; Fluorescent probe; Ing–Manske hydrazinolysis; pH effects; Semi-empirical calculations; Time resolved photoluminescence spectra
Metyrapone-β-cyclodextrin supramolecular interactions inferred by complementary spectroscopic/spectrometric and computational studies
Keywords: محاسبات نیمه تجربی; Metyrapone/β-cyclodextrin complex; Molecular dynamics; Semi-empirical calculations; Supramolecular systems;
Analysis of paramagnetic 3d ions (Cr3+ and Fe3+) centers in fluoroelpasolite Cs2NaGaF6 crystal by both DFT and SPM calculations
Keywords: محاسبات نیمه تجربی; Elpasolite crystals; DFT; Semi-empirical calculations; 3d ions; SPM;
Second spectrum of chromium (Cr II), Part III: Radiative lifetimes and transition probabilities from highly excited 3d45s levels
Keywords: محاسبات نیمه تجربی; Cr II spectrum; 3d45s configuration; Oscillator strengths; Lifetime; Transition probabilities; Branching fractions; Transition radial integrals; Semi-empirical calculations;
Fast prediction of minimum ignition energy from molecular structure using simple QSPR model
Keywords: محاسبات نیمه تجربی; Minimum ignition energy; Quantitative structure-property relationship; Density functional theory; Semi-empirical calculations; Gaussian 09;
Enantiomerically pure tetraphenylene-based homochiral macrocyclic tetramer and its recognition property towards C76 fullerene
Keywords: محاسبات نیمه تجربی; Tetraphenylene; Chirality; Macrocycle; Higher fullerene; Host-guest chemistry; Semi-empirical calculations;
Extended analysis of the system of even configurations of Ta II
Keywords: محاسبات نیمه تجربی; Semi-empirical calculations; Energy levels; Hyperfine structure; Tantalum first ion;
Energies of doubly excited 1,3P° resonances in He-like (Z=2-40) systems below the N=3 hydrogenic threshold
Keywords: محاسبات نیمه تجربی; Doubly excited 1,3P° resonances; Semi-empirical calculations; Screening constant by unit nuclear charge; Rydberg series; He-isoelectronic sequence; (K,T,A) classification scheme;
A semi-empirical analysis of ZFS parameters for transition metal (TM) ions (Cr3+ and Mn2+) centers in K2MgF4
Keywords: محاسبات نیمه تجربی; Fluorine crystals; Crystal structure; Semi-empirical calculations; Electron magnetic resonance (EMR)
A comprehensive local structure analysis of Cr3+ centers in K2ZnF4 crystals: A semi-empirical approach
Keywords: محاسبات نیمه تجربی; Electron magnetic resonance (EMR); Semi-empirical calculations; Crystal structure; Fluorine crystals; Cr3+;
Investigations of Rydberg series from photoionization processes of N3+, O4+, and Ar8+ ions
Keywords: محاسبات نیمه تجربی; Energy resonances; Semi-empirical calculations; Screening Constant by Unit Nuclear Charge; Electron correlation calculations; Rydberg series; Photoionization
CH3Cl self-broadening coefficients and their temperature dependence
Keywords: محاسبات نیمه تجربی; Methyl chloride; Self-broadening; Temperature exponent; J- and K-dependences; Infrared absorption; Semi-empirical calculations; Semi-classical calculations;
Novel copper(II) and cobalt(II) complexes with selenium substituted imidazolyl imines. The molecular and crystal structure of [N-(2-(phenylseleno)ethyl)-N-(imidazol-2-ylmethylene)amine]copper(II) dichloride
Keywords: محاسبات نیمه تجربی; Copper(II) and cobalt(II) complexes; X-ray crystal structure; Cyclic voltammetry; Semi-empirical calculations
Semi-empirical ZINDO/S description of the electronic structure and the spectral features of methyl orange and its products of oxidation. A study of relationship between molecular geometry and spectroscopic properties
Keywords: محاسبات نیمه تجربی; Methyl orange; Wastewater treatment; Semi-empirical calculations; Molecular mechanics; ZINDO/S; Electronic structure
New diethoxo-bridged dinuclear Cr(III) complexes with derivatives of the quinoxaline-2,3-dione ligand and 2,2′-bipyridine as a co-ligand: Syntheses, spectral characterizations, magnetic properties, antimicrobial inhibitory activities and interpretation of
Keywords: محاسبات نیمه تجربی; Quinoxaline; Chromium complex; Dimer; Bipyridine; Semi-empirical calculations; Antimicrobial activity
Screening-constant-by-unit-nuclear-charge calculations of high lying (2pns)1,3Pâ and (2pnd)1,3Pâ states of the B+ ion
Keywords: محاسبات نیمه تجربی; Semi-empirical calculations; Screening constant; Energy positions resonant widths; Rydberg states;
Orientational disorder and geometrical isomeric effect on nonlinear optical properties of poly bis(glycine)cadmium chloride
Keywords: محاسبات نیمه تجربی; Geometrical isomerism; XRD; FT-IR; Semi-empirical calculations; Second harmonic generation
Electronic structure, spectra and photophysical properties of N-triazinylderivatives of 1-aminopyrene. Semi-empirical theoretical study
Keywords: محاسبات نیمه تجربی; N-triazinylaminopyrenes; Semi-empirical calculations; CT-state; Fluorescence quenching; Solvent effect
Electronic structure of IPR and non-IPR endohedral metallofullerenes: Connecting orbital and topological rules
Keywords: محاسبات نیمه تجربی; Semi-empirical calculations; Density functional calculations; Electron transfer; Fullerenes; Transition metals; HOMO-LUMO gap; Pyracylene motifs
Data mining of Ti–Al semi-empirical parameters for developing reduced order models
Keywords: محاسبات نیمه تجربی; Data mining; Descriptor selection; Semi-empirical calculations; Dimensionality reduction; Intermetallics; Electronic structure
The mechanism of antioxidant activity of IRFI005 as a synthetic hydrophilic analogue of vitamin E
Keywords: محاسبات نیمه تجربی; IRFI005; Raxofelast; ROS; Antioxidant; Hyperchem; ESR; Reducing power; Free radical; Semi-empirical calculations;
Photophysical analysis of the organic complex [Eu(C12H8N2)2](NO3)3
Keywords: محاسبات نیمه تجربی; 78.40.Me; 78.55.âm; Sensitized luminescence; Judd-Ofelt analysis; Lanthanide transitions; Semi-empirical calculations;
Photoluminescence of 1,3-dimethyl pyrazoloquinoline derivatives
Keywords: محاسبات نیمه تجربی; Electroluminescent materials; Photoluminescence; Visible and ultraviolet spectra; Semi-empirical calculations
Photoluminescence of 1-phenyl,3-methyl pyrazoloquinoline derivatives
Keywords: محاسبات نیمه تجربی; 33.20.Lg; 33.20.Kf; 33.70. âw; Organic dyes; Photoluminescence; Intramolecular charge transfer; Semi-empirical calculations; Molecular dynamics simulations;
Photoconductive novel mesomorphic oxotitanium phthalocyanines
Keywords: محاسبات نیمه تجربی; Phthalocyanine; Oxotitanium phthalocyanine; Conductivity; Photoconductivity; Oxygen effect; Semi-empirical calculations
Transesterification of Jatropha curcas oil glycerides: Theoretical and experimental studies of biodiesel reaction
Keywords: محاسبات نیمه تجربی; Transesterification; Semi-empirical calculations; Reaction mechanism
SnO2 nanograins Au-doped: A quantum mechanical evaluation of CO adsorption
Keywords: محاسبات نیمه تجربی; 31.15.Ct; 03.36.Nk; 77.84.Bw; Tin oxide nanograins; Au-doping; CO adsorption; Conductance; Semi-empirical calculations;
The theoretical and experimental investigations of first hyperpolarizabilities for azo chromophores—Derivatives of bisphenol A
Keywords: محاسبات نیمه تجربی; Optical materials; Organic compounds; Semi-empirical calculations
Hydrocarbon molecules deposited onto monolayer steps on Si(1 0 0): A study of adsorption and conductance
Keywords: محاسبات نیمه تجربی; Silicon steps; Organic molecules; Semi-empirical calculations;
The conductance of monoatomic As and Ag chains deposited onto silicon steps evaluated using a simplified scattering approach
Keywords: محاسبات نیمه تجربی; 31.15.Ct; 03.36.Nw; 05.70.Np; Monoatomic wires; Silicon steps; Structure; Conductance; Semi-empirical calculations;
Synthesis and characterization of a monomeric and a dihydroxo-bridged dimeric complexes of iron(III) with α-benzoinoxime
Keywords: محاسبات نیمه تجربی; Iron complexes; Benzoinoxime; Dimer; Dihydroxo bridge; Magnetic studies; Exchange coupling; Semi-empirical calculations
Interactions of methane, ethane and pentane with the (110C) surface of γ-alumina
Keywords: محاسبات نیمه تجربی; Chemisorption; Methane; Ethane; Pentane; Semi-empirical calculations; γ-Alumina
The vibrational spectra of N-phenylpyrrole in the gas phase, in argon matrices and in single crystals
Keywords: محاسبات نیمه تجربی; Infrared spectrum; Raman spectrum; N-Phenylpyrrole; Argon matrix; Matrix shift; Trapping sites; Density functional theory; Semi-empirical calculations; Anharmonicity;
Bis-(4-(2-pyridylmethyleneiminophenyl))disulfide - A chelating ligand capable of self assembly on gold surface and its complexes with M(BF4)2 and M(ClO4)2; MCo, Cu and Ni. Experimental and theoretical study
Keywords: محاسبات نیمه تجربی; Self assembly; Electrochemistry; Density functional calculations; Semi-empirical calculations; Chelates; Schiff bases;
Synthesis, characterization and semi-empirical calculations for the thiocyanate linkage isomers of an (α-iminooxime)cobalt(III) macrocyclic complex
Keywords: محاسبات نیمه تجربی; Cobalt-imineoxime macrocycle; Thiocyanate; Linkage isomerization; UV-vis; Semi-empirical calculations; Electrochemistry;
A computational study on CO adsorption onto SnO2 small grains
Keywords: محاسبات نیمه تجربی; Nanocrystalline SnO2; CO adsorption; Semi-empirical calculations; Scattering theories
Quantum chemical study on the electronic structure and second-order nonlinear optical properties of salen-type Schiff bases
Keywords: محاسبات نیمه تجربی; Time-dependent density functional theory; Ab initio quadratic response function; Semi-empirical calculations; ZINDO; Electronic excitation energies; Hyperpolarizabilities; Nonlinear optics; Schiff bases
Adsorption of 1-hexene on γ-alumina (110C)
Keywords: محاسبات نیمه تجربی; Chemisorption; 1-Hexene; Cracking; Semi-empirical calculations; γ-Alumina
A semi-empirical potential model for calculating interactions between large aromatic molecules and graphite surfaces
Keywords: محاسبات نیمه تجربی; Semi-empirical calculations; Soot; Graphite; Polycyclic aromatic hydrocarbons;
Some new butylthiobenzoatotin(IV) compounds: spectral studies and analysis of ligand's bonding
Keywords: محاسبات نیمه تجربی; Organotin compound; Thiocarboxylate; 119Sn NMR; Molecular structure; Semi-empirical calculations
Synthesis, spectroscopic characterization and semi-empirical calculations for a low spin carbonyl, pyridine(α-iminooxime)iron(II) macrocyclic complex
Keywords: محاسبات نیمه تجربی; Iron-imineoxime macrocycle; FAB+ mass spectra; NMR; Mössbauer; UV-vis; Semi-empirical calculations;
Proton transfer reaction in 2-hydroxy-3-formyl benzoic acid at room temperature and 77Â K and some study on AM1 potential surfaces
Keywords: محاسبات نیمه تجربی; Proton transfer; Hydrogen bonding; Semi-empirical calculations; Potential energy surface;