Volume 10, Issue 3
مرور بر اساس
ارسال های اخیر
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The influence of Tyrozine on energetic property in Graphene Oxide: A DFT studies
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2013-10-01)Using the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene wasinvestigated. For this purpose, the Density Functional Theory (DFT) in the ground state of 6-31Gwas used, and the ...
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A Study on the Electronic and Structural Properties of C12X8 (X = C, B) and Their Interaction with Glycine with Potentially Drug Delivery Vessels
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2013-10-01)In this paper, the structural properties of C20 and C12B8 fullerene interacting with glycine based onthree active sites of glycine and one C atom or one B atom in C12B8 were analyzed through thedensity functional ...
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The investigation of different properties of Sarin: A theoretical study
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2013-10-01)At the present study, different properties of Sarin with the formula [(CH3)2CHO]CH3POF was studiedin gas phase. Geometrical optimizations of Sarin, single point calculation, NMR and Electricalparameters were ...
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Boron nitride substituted 12-crown-4 ether: Theoretical study of structural, thermochemical, and nonlinear optical properties
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2013-10-01)The structures and stability of 531 novel boron nitride substituted isomers of 12-crown-4 etherverified theoretically. For a collection of 23 selected BN isomers, structural geometry, vibrationalstability, ...
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Estimating the second virial coefficients of some real gas mixtures and related thermodynamic views
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2013-10-01)Using the Gaussian 2003 software and MP2 /6 – 311+ G method for the C2H4 : O2, CO:Cl2 andCO2:CO2 pairs and MP2/6-311++G** method for the CO2:H2O pair and B3lyp/6-31G methodfor the O2:O2 pair the optimized ...
