A
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Afshar, Maryam
Initial Studies of the Effects of Halogenated Dispersions on the Amount of NICS Compound Ring 1- (4-fluorophenyl) -2,3-dihydro-1 H-naphtho [1 and 2-e] [1 and 3] oxazin-3-one [Volume 4, Issue 1, 2017, Pages 12-16]
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Ahmadi, Faride
Investigating the Effect of Changes of Halogenated Compounds on the Aromaticity Flow (NICS) of Rings 5-fluorophenyl-1, 3, 7, 9-tetra methylpyrido [2,3] [d-5,6 dipyrimidine -2, 4, 6 and 8 tetron [Volume 4, Issue 1, 2017, Pages 6-11]
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Ahmadi, Roya
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 [Volume 4, Issue 3, 2017, Pages 72-77]
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Ahmadi, Roya
Investigating the Complexation of a Recently Synthesized Phenothiazine with Different Metals by Density Functional Theory [Volume 4, Issue 4, 2017, Pages 101-110]
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Alzahar, Fatima
Investigation of High-energy Heterocyclic Synthesis as a Green Fuel from the Reaction of 3,6-D-aminotrazine with Nitric acid and Sodium azid; Under Different Temperature Conditions, by DFT Method [Volume 4, Issue 4, 2017, Pages 111-117]
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Asgar, Leila
Surface Adsorption of Carbon Monoxide and Hydrogen Gases Mixed with Boron Nitride (7 ,7) Nanotubes by Monte Carlo Method [Volume 4, Issue 4, 2017, Pages 118-124]
C
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Casgrande, Salvador
The Study of Electron-orbital Properties of Bipolar Energy of Complex (2,6-diaminopyridinium bis (4-hydroxy-pyridine-2,6,6-dicarboxylate) dihydrate chromate III))) with Alteration of Ligands by Computational Methods [Volume 4, Issue 2, 2017, Pages 44-49]
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Collins, David
Comparison of Stability Cu(C7H3NO4)2 and Valance / Charge Ratio of Oxygen and Carbon atoms in the Complex by Changing the Vinyl, Acetylene, isopropil [Volume 4, Issue 2, 2017, Pages 50-55]
J
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Jalali Sarvestani, Mohammad Reza
Investigating the Complexation of a Recently Synthesized Phenothiazine with Different Metals by Density Functional Theory [Volume 4, Issue 4, 2017, Pages 101-110]
K
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Ketabi, Speideh
Comparison of Doped Combination Zirconium-tungsten, Zirconium- molybdenum and Molybdenum-tungsten on Single-wall Vanadium Oxide Nanotube in Hydrogen Gas Adsorption [Volume 4, Issue 3, 2017, Pages 61-71]
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Kupta, Duddukuru
Investigation of Thermodynamics of its 3-Butadiene Monomeric Derivatives with Nanoparticles of Fullerenes, Nanotubes and Nano Cones at Room Temperature by DFT Method [Volume 4, Issue 3, 2017, Pages 86-92]
M
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Maleki, Shohreh
Computational Computation of the Efferene Structure on the Para phenylene diamine [Volume 4, Issue 2, 2017, Pages 56-60]
N
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Najafpour, Jamshid
Comparison of Doped Combination Zirconium-tungsten, Zirconium- molybdenum and Molybdenum-tungsten on Single-wall Vanadium Oxide Nanotube in Hydrogen Gas Adsorption [Volume 4, Issue 3, 2017, Pages 61-71]
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Nasiri Moghaddam, Tahereh sadat
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 [Volume 4, Issue 3, 2017, Pages 72-77]
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Nguyen, Vinod
Comparison of Hartree Factor and Density Function Theory in Calculating Coating Constants and NMR Parameters of Chromate and Molecular Complexes with Alanine and Glycine [Volume 4, Issue 1, 2017, Pages 17-27]
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Niakan, Neda
Initial Studies of the Effects of Halogenated Dispersions on the Amount of NICS of Rings for C8H12XNO2 [Volume 4, Issue 1, 2017, Pages 1-5]
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Nikmaram, Farrokh Roya
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 [Volume 4, Issue 3, 2017, Pages 72-77]
P
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Pakdel, Zahra
A Comparative Study of the Carbonyl Positioning Mechanism in the Mn (CO) 5 CH2F and Mn (CO) 5CHF2 Complex through Quantum Chemistry [Volume 4, Issue 4, 2017, Pages 125-134]
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Pakdel, Zahra
Computational Investigation of Carbonyl Positioning Mechanism in Mn (CO) 5CH2F Complex by Functional Density Theory [Volume 4, Issue 4, 2017, Pages 135-143]
S
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Salimian, Azita
Comparison of Doped Combination Zirconium-tungsten, Zirconium- molybdenum and Molybdenum-tungsten on Single-wall Vanadium Oxide Nanotube in Hydrogen Gas Adsorption [Volume 4, Issue 3, 2017, Pages 61-71]
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Shahzad, Hamideh
QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates [Volume 4, Issue 2, 2017, Pages 28-38]
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Smith, Sara
Study of the Chemical Properties of RDX High-Energy Element and its Derivatives with Different Nanostructures of Mass by Functional Density Theory [Volume 4, Issue 3, 2017, Pages 78-85]
T
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Tkach, Olduz
Thermodynamic-Biochemical Study of Complexes of Intermediate Elements with α-Amino Acids in Some Proteins with Active Site [Volume 4, Issue 2, 2017, Pages 39-43]
Y
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Yousef, Mohamed A. K.
Thermodynamic Study of Derivatives of PVC Monomer with Nanoparticles of Fullerene, Nanotube and Nanocones at Room Temperature, Using DFT Method [Volume 4, Issue 3, 2017, Pages 93-100]