Volume 13, Issue 2
مرور بر اساس
ارسال های اخیر
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Application of topological and physicochemical descriptors: QSTR analysis of the toxicity of benzene derivatives
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2016-09-01)
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The Effect of Aluminum, Gallium, Indium- Doping on the Zigzag (5, 0) Boron-Nitride Nanotubes: DFT, NMR, Vibrational, Thermodynamic Parameters and Electrostatic Potential Map with Electrophilicity Studies
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2016-09-01)Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic ...
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Electronic effects at 2 and 7 α–position of divalent unsaturated seven membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb)
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2016-09-01)Electronic effects were investigated on the singlet–triplet energy gaps of divalent unsaturated seven- membered ring R2C6H6M (M=C, Si, Ge, Sn, Pb, R= –H, -CH3, i-Pr , t-Bu) at B3LYP/6-311++G** level. All the triplet states ...
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Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2016-09-01)The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of ...
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A computational study of lipophilicity of E-2-arylmethylen-1-tetralones and their heteroanalogues using QSAR and DFT Based Molecular surface Electrostatic Potential
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2016-09-01)E-2-Arylmethylen-1- tetralones and E-3-phenylme thylene chromanone-4-ones and their derivatives closely related to flavonoids belong to the plant secondary metabolites most investigated recently.The class of flavonoids is ...
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DFT Study of Phenanthrene adsorption on a BN Nano-Ring
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2016-09-01)To investigate non-bonded interaction of Phenanthrene and BN nanostructure, geometric structure of Phenanthrene and B12N12 nano-ring with B3LYP method and 6-31g* basis set are optimized by using ab initio gaussian quantum ...
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Synthesis, Identification and Calculation of Complex Crystallographic Structure of Cobalt (II) with theLigand Heterocyclic Derived from Pyridine
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2016-09-01)A novel Pyridine-2,6-dicarboxylic acid mixed ligands complex of formula [Co(NO3)2].6H2O has been obtained by the reaction of Pyridine-2,6-dicarboxylic acid with cobalt nitrate and 1,10-phenanthroline on heating in water. ...
