Volume 5, Issue 1
مرور بر اساس
ارسال های اخیر
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The Effect of B12N12 Substitution on the Properties of TEX Energetic Materials in Different Temperature Conditions: A DFT Study
(Iranian Chemical Science and Technologies Association, 2018-01-01)In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (TEX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the material ...
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The Energetic, Check of Derived Boron Nitride Nano- cage with (HMX) in Different Conditions of Temperature by Density Functional Theory Method
(Iranian Chemical Science and Technologies Association, 2018-01-01)In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (HMX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the material ...
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Theoretical Study of Chemical Properties of Fulleromethyldopa and Derivatives
(Iranian Chemical Science and Technologies Association, 2018-01-01)In recent years, many studies have been done on structure of fullerene derivatives as medicine nano-carrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the gas ...
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Computational Study of the Mass, Volume and Surface Effects on the Energetic Properties of RDX Derivatives with Different Fullerenes (C20, C24 and C60)
(Iranian Chemical Science and Technologies Association, 2018-01-01)In this study derivatives of energetic matter RDX with Fullerenes has different carbon in different temperature conditions, by Using density functional theory Were studied. For this purpose, at the first, the materials ...
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Evaluating the Performance of 2,3-dihydro-1H-phenothiazine-4(5aH)-one as an Ionophore in Construction of a Cation Selective Electrode by Density Functional Theory
(Iranian Chemical Science and Technologies Association, 2018-01-01)In this study, the complexation of 2,3-dihydro-1H-phenothiazine-4(5aH)-one with 14 various cations were investigated by density functional theory. At the outset, the structures of the ligand, different cations and their ...
