Author Index

A

  • 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]
  • 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]
  • 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]
  • 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]
  • 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]
  • 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

  • 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]
  • 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

  • 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

  • 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]
  • 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

  • Maleki, Shohreh Computational Computation of the Efferene Structure on the Para phenylene diamine [Volume 4, Issue 2, 2017, Pages 56-60]

N

  • 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]
  • 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]
  • 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]
  • 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]
  • 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

  • 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]
  • 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

  • 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]
  • 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]
  • 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

  • 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

  • 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]