Keyword Index

A

  • Alanine 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]
  • Aromatism 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]
  • ATTz 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]

B

  • Biochemical 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]
  • Bispyridine -2 and 6-dicarboxylate copper II 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]
  • BP Nano cone 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]
  • Butadiene 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]

C

  • Chemical potential Computational Computation of the Efferene Structure on the Para phenylene diamine [Volume 4, Issue 2, 2017, Pages 56-60]
  • Chromium 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]
  • Complexation Investigating the Complexation of a Recently Synthesized Phenothiazine with Different Metals by Density Functional Theory [Volume 4, Issue 4, 2017, Pages 101-110]
  • Complexation 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]
  • CSi Nano cone 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]

D

  • Density 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]
  • Density function theory Computational Investigation of Carbonyl Positioning Mechanism in Mn (CO) 5CH2F Complex by Functional Density Theory [Volume 4, Issue 4, 2017, Pages 135-143]
  • DFT 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]
  • DFT 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]
  • DFT 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]
  • DFT methods 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]
  • Different Carbon Fullerenes 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]

E

  • Explosive 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]

F

  • Fullerene 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]
  • Fullerenes Computational Computation of the Efferene Structure on the Para phenylene diamine [Volume 4, Issue 2, 2017, Pages 56-60]
  • Functional density theory 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]
  • Functional density theory 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]

G

  • Glycine 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]

H

  • HF 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]
  • HF 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]
  • High energy energy derivatives 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]

M

  • Mn (CO) 5CH2F 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]
  • Mn (CO) 5CH2F Computational Investigation of Carbonyl Positioning Mechanism in Mn (CO) 5CH2F Complex by Functional Density Theory [Volume 4, Issue 4, 2017, Pages 135-143]
  • Mn (CO) 5CHF2 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]
  • Molybdate anions 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]
  • Monomer 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]
  • Monte Carlo Simulation 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]

N

  • Nano Carrier 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]
  • Nanoparticles of the same carbon 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]
  • NBO 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]
  • NICS 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]
  • NICS 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]

P

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

R

  • RDX 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]
  • Reaction 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]
  • Reaction Computational Investigation of Carbonyl Positioning Mechanism in Mn (CO) 5CH2F Complex by Functional Density Theory [Volume 4, Issue 4, 2017, Pages 135-143]

S

  • Simulation Monte Carlo (MC) 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]
  • Solvent 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]
  • Surface adsorption 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]
  • Synthesis 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]

T

  • Thermodynamic parameters Investigating the Complexation of a Recently Synthesized Phenothiazine with Different Metals by Density Functional Theory [Volume 4, Issue 4, 2017, Pages 101-110]
  • Trans-3 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]

V

  • Vanadium oxide nanotube (VONT) 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]