Volume 4, Issue 3
مرور بر اساس
ارسال های اخیر
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Density Functional Theory Study of the Behavior of Carbon Nano cone, BP Nano cone and CSi Nano cone as Nano Carriers for 5-Fluorouracil Anticancer Drug in Water
(Iranian Chemical Science and Technologies Association, 2017-09-01)In this work, the electronic properties of BP and CSi Nano cones have been investigated by self-consistent reaction field (SCRF) method in water solvent at B3PW91/6-31G (d,p) level of DFT theory for study of for interactions ...
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Investigation of Thermodynamics of its 3-Butadiene Monomeric Derivatives with Nanoparticles of Fullerenes, Nanotubes and Nano Cones at Room Temperature by DFT Method
(Iranian Chemical Science and Technologies Association, 2017-09-01)In this study, trans-3-butadiene monomer derivatives with different carbon nanoparticles of the same mass (mass mass) under different temperature conditions were studied using density functional theory. For this purpose, ...
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Thermodynamic Study of Derivatives of PVC Monomer with Nanoparticles of Fullerene, Nanotube and Nanocones at Room Temperature, Using DFT Method
(Iranian Chemical Science and Technologies Association, 2017-09-01)In this study, the thermodynamic properties of polyvinyl chloride monomer derivatives, PVC with nanoparticles of fullerene, nanotubes and nano cones at room temperature, were studied by DFT method. For this purpose, the ...
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Study of the Chemical Properties of RDX High-Energy Element and its Derivatives with Different Nanostructures of Mass by Functional Density Theory
(Iranian Chemical Science and Technologies Association, 2017-09-01)In this research, RDX energy derivatives with different carbon nanoparticles under different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, ...
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Comparison of Doped Combination Zirconium-tungsten, Zirconium- molybdenum and Molybdenum-tungsten on Single-wall Vanadium Oxide Nanotube in Hydrogen Gas Adsorption
(Iranian Chemical Science and Technologies Association, 2017-09-01)In this study, doped vanadium oxide nanotubes were evaluated using different software to study the absorption of hydrogen gas. Vanadium oxide nanotubes are one of the options for absorption and storage hydrogen gas. In ...
