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 13-17]
  • 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 7-12]
  • 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 111-116]
  • Ahmadi, Roya Investigating the Complexation of a recently synthesized phenothiazine with Different Metals by Density Functional Theory [Volume 4, Issue 4, 2017, Pages 400-408]
  • 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 409-415]
  • 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 416-422]

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 53-59]
  • 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 60-66]

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 400-408]

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 100-110]
  • Khaled, Ahmad Investigating the Effect of Changes of Halogenated Compounds on the Aromaticity Flow (NICS) of Composite Rings 5-fluorophenyl-1, 3, 7, 9-tetra methylpyrido [2,3-: d [d-5,6 dipyrimidine -2, 4, 6 and 8 tetron [Volume 4, Issue 1, 2017, Pages 18-23]
  • 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 126-133]

M

  • Maleki, Shohreh Computational Computation of the Efferene Structure on the Para phenylene diamine [Volume 4, Issue 2, 2017, Pages 67-72]

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 100-110]
  • 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 111-116]
  • 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 24-35]
  • 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 1-6]
  • 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 111-116]

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 423-431]
  • Pakdel, Zahra Computational Investigation of Carbonyl Positioning Mechanism in Mn (CO) 5CH2F Complex by Functional Density Theory [Volume 4, Issue 4, 2017, Pages 432-439]

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 100-110]
  • 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 36-47]
  • 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 117-125]

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 48-52]

Y

  • Yousef, Mohamed A. K. Thermodynamic study of derivatives of PVC monomer with nanoparticles of fullerene, nanotube and nano cones at room temperature, using DFT method [Volume 4, Issue 3, 2017, Pages 134-141]