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]