Keyword Index

A

  • Ab initio Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7) [Volume 4, Issue 1, 2016, Pages 109-117]
  • Ab initio Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2) [Volume 4, Issue 3, 2016, Pages 417-425]
  • Acetaminophen Volumetric, Acoustic and Conductometric Studies of Acetaminophen in Aqueous Ionic Liquid, 1-Octyl-3-methylimidazolium Bromide at T = 293.15-308.15 K [Volume 4, Issue 1, 2016, Pages 119-141]
  • Adsorption A Kinetic Study on Adsorption of Congo Red from Aqueous Solution by ZnO-ZnFe2O4-polypyrrole Magnetic Nanocomposite [Volume 4, Issue 2, 2016, Pages 291-301]
  • Adsorption of F- Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study [Volume 4, Issue 4, 2016, Pages 591-605]
  • AKTS software Thermal Degradation Kinetic Study of a Fuel-rich Energetic Mixture Containing Epoxy Binder [Volume 4, Issue 3, 2016, Pages 369-378]
  • Alcohols Measurement of Volumetric and Viscometric Properties of Binary Mixtures of Methyl Tert-butyl Ether (MTBE) + 1-Alcohol from 293.15 to 308.15 K and at Atmospheric Pressure [Volume 4, Issue 4, 2016, Pages 673-691]
  • Aliphatic alcohol Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols [Volume 4, Issue 2, 2016, Pages 173-181]
  • Alumina A Theoretical Study of Nonlinear Optical Features of Alumina Nanostructures with the Groups III and VI Dopants [Volume 4, Issue 4, 2016, Pages 627-641]
  • Aminophenol QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β-Cyclodextrin as Oxidase Nanomimic [Volume 4, Issue 4, 2016, Pages 519-530]
  • Aniline-water complex DFT-PBE, DFT-D, and MP2 Studies on the H2O•••HNH and HOH•••NH2 Hydrogen Bonds in Water-Aniline Complexes [Volume 4, Issue 1, 2016, Pages 95-107]
  • Anti-ferromagnetic Theoretical Calculations of the Effect of Finite Length on the Structural Properties of Pristine and Nitrogen-doped Carbon Nanotubes [Volume 4, Issue 3, 2016, Pages 451-467]
  • Antioxidant Theoretical Study on Glycosyl Group Effect on Antioxidant Ability of Chrysin Bioflavonoid [Volume 4, Issue 4, 2016, Pages 643-654]
  • Apparent molar volume Volumetric, Acoustic and Conductometric Studies of Acetaminophen in Aqueous Ionic Liquid, 1-Octyl-3-methylimidazolium Bromide at T = 293.15-308.15 K [Volume 4, Issue 1, 2016, Pages 119-141]
  • Artificial Neural Network Prediction and Optimization of the Effects of Combining Ultrasonic Waves and Solvent on the Viscosity of Residue Fuel Oil by ANN and ANFIS [Volume 4, Issue 3, 2016, Pages 333-353]
  • ASA Conductometric Analysis of some Ionic Liquids, 1-Alkyl-3-methylimidazolium Bromide with Aspirin in Acetonitrile Solutions [Volume 4, Issue 3, 2016, Pages 355-368]
  • Atmospheric lifetime Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2) [Volume 4, Issue 3, 2016, Pages 417-425]
  • Atmospheric oxidation Computational Study of the Mechanism, Reaction Rate and Thermochemistry of Atmospheric Oxidation of Methylamine with Singlet Oxygen [Volume 4, Issue 2, 2016, Pages 191-208]

B

  • B12N12 Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study [Volume 4, Issue 3, 2016, Pages 315-332]
  • B12N12 nanocage HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study [Volume 4, Issue 4, 2016, Pages 693-706]
  • Beta-amylase Influence of a Novel Magnetic Recoverable Support on Kinetic, Stability and Activity of Beta-amylase Enzyme [Volume 4, Issue 2, 2016, Pages 271-283]
  • Bethe-Salpeter equation Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study [Volume 4, Issue 2, 2016, Pages 231-243]
  • Binary Mixture Study of Volumetric Properties of N,N-Dimethyl Acetamide and 1-Alkanols Binary Mixtures at 298.15 K [Volume 4, Issue 2, 2016, Pages 183-189]
  • Binding energy Theoretical Calculations of the Effect of Finite Length on the Structural Properties of Pristine and Nitrogen-doped Carbon Nanotubes [Volume 4, Issue 3, 2016, Pages 451-467]
  • Biocatalyst QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β-Cyclodextrin as Oxidase Nanomimic [Volume 4, Issue 4, 2016, Pages 519-530]
  • Bis(pyridine)halonium The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study [Volume 4, Issue 1, 2016, Pages 1-15]
  • Blue shift Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7) [Volume 4, Issue 1, 2016, Pages 109-117]
  • Bond dissociation energy A Theoretical Study on the Structure-Radical Scavenging Activity of Some Hydroxyphenols [Volume 4, Issue 1, 2016, Pages 73-82]
  • Bond dissociation enthalpy (BDE) Theoretical Study on Glycosyl Group Effect on Antioxidant Ability of Chrysin Bioflavonoid [Volume 4, Issue 4, 2016, Pages 643-654]

C

  • Calf thymus DNA Spectroscopic Studies on the Interaction of Co(II) Tetrapyridinoporphyrazine with Synthetic Polynucleotides and DNA [Volume 4, Issue 2, 2016, Pages 161-172]
  • Catalyst Kinetic Aspects of Tetrahydrobenzo[b]pyran Formation in the Presence of Fructose as a Green Catalyst: a Mechanistic Investigation [Volume 4, Issue 3, 2016, Pages 379-390]
  • Cation-σ interactions Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions [Volume 4, Issue 4, 2016, Pages 583-589]
  • Chemical model (lcCM) Conductometric Analysis of some Ionic Liquids, 1-Alkyl-3-methylimidazolium Bromide with Aspirin in Acetonitrile Solutions [Volume 4, Issue 3, 2016, Pages 355-368]
  • Chemical synthesis PVP-Assisted Synthesis of Cobalt Ferrite (CoFe2O4) Nanorods [Volume 4, Issue 4, 2016, Pages 655-662]
  • Chemosensor Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing [Volume 4, Issue 3, 2016, Pages 427-440]
  • Chiral compounds Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model [Volume 4, Issue 4, 2016, Pages 663-671]
  • Cl- Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study [Volume 4, Issue 4, 2016, Pages 591-605]
  • Cobalt(II) Porphyrazine Spectroscopic Studies on the Interaction of Co(II) Tetrapyridinoporphyrazine with Synthetic Polynucleotides and DNA [Volume 4, Issue 2, 2016, Pages 161-172]
  • Cobalt oxide (Co3O4) Fabrication and Characterization of Nanoporous Co Oxide (Co3O4) Prepared by Simple Sol-gel Synthesis [Volume 4, Issue 2, 2016, Pages 153-160]
  • CoFe2O3 nanorods PVP-Assisted Synthesis of Cobalt Ferrite (CoFe2O4) Nanorods [Volume 4, Issue 4, 2016, Pages 655-662]
  • Conformations analysis A Computational Study on the Stability of Dapdiamide D Conformers [Volume 4, Issue 4, 2016, Pages 567-581]
  • Congo red A Kinetic Study on Adsorption of Congo Red from Aqueous Solution by ZnO-ZnFe2O4-polypyrrole Magnetic Nanocomposite [Volume 4, Issue 2, 2016, Pages 291-301]
  • Cooperative Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions [Volume 4, Issue 4, 2016, Pages 583-589]
  • Correlation Optical Properties of Some Oligothiophene Derivatives: DFT Study [Volume 4, Issue 1, 2016, Pages 35-46]
  • CPCM Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols [Volume 4, Issue 2, 2016, Pages 173-181]
  • Crystallization Theoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA) [Volume 4, Issue 2, 2016, Pages 209-219]
  • CTAB surfactant Fabrication and Characterization of Nanoporous Co Oxide (Co3O4) Prepared by Simple Sol-gel Synthesis [Volume 4, Issue 2, 2016, Pages 153-160]

D

  • Dapdiamide A Computational Study on the Stability of Dapdiamide D Conformers [Volume 4, Issue 4, 2016, Pages 567-581]
  • Denaturation How Do Palladium Complexes Affect on Coil Structure of Human Serum Albumin in the Presence of Carbon Nanotube? A Molecular Dynamics Study [Volume 4, Issue 1, 2016, Pages 47-60]
  • Density functional theory A Theoretical Study on the Structure-Radical Scavenging Activity of Some Hydroxyphenols [Volume 4, Issue 1, 2016, Pages 73-82]
  • Density functional theory Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study [Volume 4, Issue 2, 2016, Pages 231-243]
  • Density of state Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study [Volume 4, Issue 3, 2016, Pages 315-332]
  • Density of states Theoretical Calculations of the Effect of Finite Length on the Structural Properties of Pristine and Nitrogen-doped Carbon Nanotubes [Volume 4, Issue 3, 2016, Pages 451-467]
  • DFT The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study [Volume 4, Issue 1, 2016, Pages 1-15]
  • DFT Optical Properties of Some Oligothiophene Derivatives: DFT Study [Volume 4, Issue 1, 2016, Pages 35-46]
  • DFT Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study [Volume 4, Issue 3, 2016, Pages 315-332]
  • DFT Accountability of Modern Adiabatic Connection-Based Double-Hybrids Constructed from Cubic and Quadratic Integrand Functions for Dipole Polarizabilities of Water Nanoclusters [Volume 4, Issue 3, 2016, Pages 469-477]
  • DFT DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene [Volume 4, Issue 4, 2016, Pages 619-626]
  • DFT HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study [Volume 4, Issue 4, 2016, Pages 693-706]
  • Diminutive Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions [Volume 4, Issue 4, 2016, Pages 583-589]
  • DNA A Study on the Aggregation and Calf Thymus DNA Binding Characteristics of Anionic Cobalt(II) Tetrasulfonated Phthalocyanine [Volume 4, Issue 1, 2016, Pages 83-94]
  • DoS HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study [Volume 4, Issue 4, 2016, Pages 693-706]
  • Dosulepin Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin [Volume 4, Issue 2, 2016, Pages 245-270]
  • Double-hybrid Accountability of Modern Adiabatic Connection-Based Double-Hybrids Constructed from Cubic and Quadratic Integrand Functions for Dipole Polarizabilities of Water Nanoclusters [Volume 4, Issue 3, 2016, Pages 469-477]
  • Doxepin Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin [Volume 4, Issue 2, 2016, Pages 245-270]

E

  • EDA Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7) [Volume 4, Issue 1, 2016, Pages 109-117]
  • Electric field effect Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism [Volume 4, Issue 4, 2016, Pages 553-565]
  • Electron Microscopy Lanthania Colloidal Nanoparticles: Hydrothermal Synthesis, Structural, and Rheological Properties [Volume 4, Issue 2, 2016, Pages 143-151]
  • Electrostatic potentials The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study [Volume 4, Issue 1, 2016, Pages 1-15]
  • Empirical An Accurate Correlation to Estimate Saturated Molar Volume of Liquids [Volume 4, Issue 3, 2016, Pages 479-488]
  • Energetic mixture Thermal Degradation Kinetic Study of a Fuel-rich Energetic Mixture Containing Epoxy Binder [Volume 4, Issue 3, 2016, Pages 369-378]
  • Energy gap (∆E) Theoretical Study on Glycosyl Group Effect on Antioxidant Ability of Chrysin Bioflavonoid [Volume 4, Issue 4, 2016, Pages 643-654]
  • Epoxy Thermal Degradation Kinetic Study of a Fuel-rich Energetic Mixture Containing Epoxy Binder [Volume 4, Issue 3, 2016, Pages 369-378]
  • Equation An Accurate Correlation to Estimate Saturated Molar Volume of Liquids [Volume 4, Issue 3, 2016, Pages 479-488]
  • Equation of state Liquid Density Modeling of Pure Refrigerants Using Four Lattice-Hole Theory Based Equations of State [Volume 4, Issue 1, 2016, Pages 17-33]
  • Ether Measurement of Volumetric and Viscometric Properties of Binary Mixtures of Methyl Tert-butyl Ether (MTBE) + 1-Alcohol from 293.15 to 308.15 K and at Atmospheric Pressure [Volume 4, Issue 4, 2016, Pages 673-691]
  • Ethylene glycol PVP-Assisted Synthesis of Cobalt Ferrite (CoFe2O4) Nanorods [Volume 4, Issue 4, 2016, Pages 655-662]
  • Ethylene-glycol Thermal Conductivity of Reduced Graphene Oxide by Pulse Laser in Ethylene Glycol [Volume 4, Issue 3, 2016, Pages 407-415]

F

  • Fe) Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory [Volume 4, Issue 4, 2016, Pages 607-617]
  • Fermi energy Theoretical Calculations of the Effect of Finite Length on the Structural Properties of Pristine and Nitrogen-doped Carbon Nanotubes [Volume 4, Issue 3, 2016, Pages 451-467]
  • Fischer-Tropsch (FT) reaction Prediction of Fe-Co-Mn/MgO Catalytic Activity in Fischer-Tropsch Synthesis Using Nu-support Vector Regression [Volume 4, Issue 3, 2016, Pages 391-405]
  • Fluorescence A Study on the Aggregation and Calf Thymus DNA Binding Characteristics of Anionic Cobalt(II) Tetrasulfonated Phthalocyanine [Volume 4, Issue 1, 2016, Pages 83-94]
  • Fluorescence quenching Spectroscopic Studies on the Interaction of Co(II) Tetrapyridinoporphyrazine with Synthetic Polynucleotides and DNA [Volume 4, Issue 2, 2016, Pages 161-172]
  • Fluoride Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing [Volume 4, Issue 3, 2016, Pages 427-440]
  • Fructose Kinetic Aspects of Tetrahydrobenzo[b]pyran Formation in the Presence of Fructose as a Green Catalyst: a Mechanistic Investigation [Volume 4, Issue 3, 2016, Pages 379-390]
  • Fuel-rich Thermal Degradation Kinetic Study of a Fuel-rich Energetic Mixture Containing Epoxy Binder [Volume 4, Issue 3, 2016, Pages 369-378]
  • Functionalization Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism [Volume 4, Issue 4, 2016, Pages 553-565]

G

  • GA-MLR Quantitative Modeling for Prediction of Critical Temperature of Refrigerant Compounds [Volume 4, Issue 1, 2016, Pages 61-71]
  • Glycoside group Theoretical Study on Glycosyl Group Effect on Antioxidant Ability of Chrysin Bioflavonoid [Volume 4, Issue 4, 2016, Pages 643-654]
  • Graphdiyne Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study [Volume 4, Issue 2, 2016, Pages 231-243]
  • Groove binding Spectroscopic Studies on the Interaction of Co(II) Tetrapyridinoporphyrazine with Synthetic Polynucleotides and DNA [Volume 4, Issue 2, 2016, Pages 161-172]

H

  • Halogenated graphdiyne Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study [Volume 4, Issue 2, 2016, Pages 231-243]
  • Halogen-bonding The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study [Volume 4, Issue 1, 2016, Pages 1-15]
  • Hartree-Fock method Calculation of Quasi-one-dimensional Interacting Electron Gas Using the Hartree-Fock Method [Volume 4, Issue 3, 2016, Pages 441-449]
  • He Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7) [Volume 4, Issue 1, 2016, Pages 109-117]
  • Helix How Do Palladium Complexes Affect on Coil Structure of Human Serum Albumin in the Presence of Carbon Nanotube? A Molecular Dynamics Study [Volume 4, Issue 1, 2016, Pages 47-60]
  • HFE-374pc2 Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2) [Volume 4, Issue 3, 2016, Pages 417-425]
  • HNO sensing HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study [Volume 4, Issue 4, 2016, Pages 693-706]
  • HOMO DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene [Volume 4, Issue 4, 2016, Pages 619-626]
  • Human serum albumin (HSA) How Do Palladium Complexes Affect on Coil Structure of Human Serum Albumin in the Presence of Carbon Nanotube? A Molecular Dynamics Study [Volume 4, Issue 1, 2016, Pages 47-60]
  • Hybrid density functional theory A Computational Study on the Configurational Behaviors of Dihalodiazenes and their Analogues Containing P and As Atoms [Volume 4, Issue 2, 2016, Pages 303-313]
  • Hydrogen atom transfer A Theoretical Study on the Structure-Radical Scavenging Activity of Some Hydroxyphenols [Volume 4, Issue 1, 2016, Pages 73-82]
  • Hydrogen bond DFT-PBE, DFT-D, and MP2 Studies on the H2O•••HNH and HOH•••NH2 Hydrogen Bonds in Water-Aniline Complexes [Volume 4, Issue 1, 2016, Pages 95-107]
  • Hydrogen bond Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing [Volume 4, Issue 3, 2016, Pages 427-440]
  • Hydrogen evolution Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution [Volume 4, Issue 4, 2016, Pages 531-538]
  • Hydrogen molecule adsorption on MIL-47-M (M = V Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory [Volume 4, Issue 4, 2016, Pages 607-617]
  • Hydrogen peroxide QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β-Cyclodextrin as Oxidase Nanomimic [Volume 4, Issue 4, 2016, Pages 519-530]
  • Hyperpolarizability A Theoretical Study of Nonlinear Optical Features of Alumina Nanostructures with the Groups III and VI Dopants [Volume 4, Issue 4, 2016, Pages 627-641]

I

  • Immobilization Influence of a Novel Magnetic Recoverable Support on Kinetic, Stability and Activity of Beta-amylase Enzyme [Volume 4, Issue 2, 2016, Pages 271-283]
  • Infrared (IR) spectra Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin [Volume 4, Issue 2, 2016, Pages 245-270]
  • Ion associations constant Conductometric Analysis of some Ionic Liquids, 1-Alkyl-3-methylimidazolium Bromide with Aspirin in Acetonitrile Solutions [Volume 4, Issue 3, 2016, Pages 355-368]
  • Ionic Liquid Volumetric, Acoustic and Conductometric Studies of Acetaminophen in Aqueous Ionic Liquid, 1-Octyl-3-methylimidazolium Bromide at T = 293.15-308.15 K [Volume 4, Issue 1, 2016, Pages 119-141]
  • Ionic Liquids Conductometric Analysis of some Ionic Liquids, 1-Alkyl-3-methylimidazolium Bromide with Aspirin in Acetonitrile Solutions [Volume 4, Issue 3, 2016, Pages 355-368]
  • Ionization potential A Theoretical Study on the Structure-Radical Scavenging Activity of Some Hydroxyphenols [Volume 4, Issue 1, 2016, Pages 73-82]
  • Isodesmic reaction Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution [Volume 4, Issue 4, 2016, Pages 531-538]

K

  • Kinematic viscosity Prediction and Optimization of the Effects of Combining Ultrasonic Waves and Solvent on the Viscosity of Residue Fuel Oil by ANN and ANFIS [Volume 4, Issue 3, 2016, Pages 333-353]
  • Kinetic Influence of a Novel Magnetic Recoverable Support on Kinetic, Stability and Activity of Beta-amylase Enzyme [Volume 4, Issue 2, 2016, Pages 271-283]
  • Kinetic investigation Experimental and Theoretical Study of Stable Phosphorus Ylides Derived from 5-Nitroindazole in the Presence of Different Acetyelenic Esters: Furthure Insight into the Reaction Mechanism [Volume 4, Issue 2, 2016, Pages 221-230]
  • Kinetics Kinetic Aspects of Tetrahydrobenzo[b]pyran Formation in the Presence of Fructose as a Green Catalyst: a Mechanistic Investigation [Volume 4, Issue 3, 2016, Pages 379-390]
  • Kinetic thermal degradation Thermal Degradation Kinetic Study of a Fuel-rich Energetic Mixture Containing Epoxy Binder [Volume 4, Issue 3, 2016, Pages 369-378]

L

  • Lactic acid Experimental and Theoretical Study of Phase Equilibria in Aqueous Mixtures of Lactic Acid with Benzyl Alcohol and p-Xylene at Various Temperatures [Volume 4, Issue 3, 2016, Pages 489-505]
  • Lanthanum(III) oxide nanoparticles Lanthania Colloidal Nanoparticles: Hydrothermal Synthesis, Structural, and Rheological Properties [Volume 4, Issue 2, 2016, Pages 143-151]
  • Lattice-hole theory Liquid Density Modeling of Pure Refrigerants Using Four Lattice-Hole Theory Based Equations of State [Volume 4, Issue 1, 2016, Pages 17-33]
  • Li+ and Na+ Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study [Volume 4, Issue 4, 2016, Pages 591-605]
  • LiMnPO4 Synthesis and Characterization of LiMnPO4/Carbon Nanocomposite Material as Cathode Material [Volume 4, Issue 2, 2016, Pages 285-289]
  • Liquid An Accurate Correlation to Estimate Saturated Molar Volume of Liquids [Volume 4, Issue 3, 2016, Pages 479-488]
  • Liquid density Liquid Density Modeling of Pure Refrigerants Using Four Lattice-Hole Theory Based Equations of State [Volume 4, Issue 1, 2016, Pages 17-33]
  • Liquid-liquid equilibrium Experimental and Theoretical Study of Phase Equilibria in Aqueous Mixtures of Lactic Acid with Benzyl Alcohol and p-Xylene at Various Temperatures [Volume 4, Issue 3, 2016, Pages 489-505]
  • Low concentration Conductometric Analysis of some Ionic Liquids, 1-Alkyl-3-methylimidazolium Bromide with Aspirin in Acetonitrile Solutions [Volume 4, Issue 3, 2016, Pages 355-368]

M

  • Magnetic field Calculation of Quasi-one-dimensional Interacting Electron Gas Using the Hartree-Fock Method [Volume 4, Issue 3, 2016, Pages 441-449]
  • Magnetic nanocomposite A Kinetic Study on Adsorption of Congo Red from Aqueous Solution by ZnO-ZnFe2O4-polypyrrole Magnetic Nanocomposite [Volume 4, Issue 2, 2016, Pages 291-301]
  • Magnetic support Influence of a Novel Magnetic Recoverable Support on Kinetic, Stability and Activity of Beta-amylase Enzyme [Volume 4, Issue 2, 2016, Pages 271-283]
  • Many-body interaction energy Cooperative and Diminutive Interplay between Halogen, Hydride and Cation-σ Interactions [Volume 4, Issue 4, 2016, Pages 583-589]
  • Many-body perturbation theory Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study [Volume 4, Issue 2, 2016, Pages 231-243]
  • Mass spectrometry Electron Ionization of Serine and Threonine: a Discussion about Peak Intensities [Volume 4, Issue 4, 2016, Pages 539-551]
  • Mechanism Kinetic Aspects of Tetrahydrobenzo[b]pyran Formation in the Presence of Fructose as a Green Catalyst: a Mechanistic Investigation [Volume 4, Issue 3, 2016, Pages 379-390]
  • Medetomidine Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model [Volume 4, Issue 4, 2016, Pages 663-671]
  • Methylamine Computational Study of the Mechanism, Reaction Rate and Thermochemistry of Atmospheric Oxidation of Methylamine with Singlet Oxygen [Volume 4, Issue 2, 2016, Pages 191-208]
  • Mg12O12 nanocage Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study [Volume 4, Issue 4, 2016, Pages 591-605]
  • Microsolvation Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7) [Volume 4, Issue 1, 2016, Pages 109-117]
  • Modified weighted density Theoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA) [Volume 4, Issue 2, 2016, Pages 209-219]
  • MOFs Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory [Volume 4, Issue 4, 2016, Pages 607-617]
  • Molar conductivity Volumetric, Acoustic and Conductometric Studies of Acetaminophen in Aqueous Ionic Liquid, 1-Octyl-3-methylimidazolium Bromide at T = 293.15-308.15 K [Volume 4, Issue 1, 2016, Pages 119-141]
  • Molar conductivity Conductometric Analysis of some Ionic Liquids, 1-Alkyl-3-methylimidazolium Bromide with Aspirin in Acetonitrile Solutions [Volume 4, Issue 3, 2016, Pages 355-368]
  • Molecular catalyst Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution [Volume 4, Issue 4, 2016, Pages 531-538]
  • Molecular Dynamics Simulation How Do Palladium Complexes Affect on Coil Structure of Human Serum Albumin in the Presence of Carbon Nanotube? A Molecular Dynamics Study [Volume 4, Issue 1, 2016, Pages 47-60]
  • Multilayer Perceptron Prediction of Fe-Co-Mn/MgO Catalytic Activity in Fischer-Tropsch Synthesis Using Nu-support Vector Regression [Volume 4, Issue 3, 2016, Pages 391-405]

N

  • N Study of Volumetric Properties of N,N-Dimethyl Acetamide and 1-Alkanols Binary Mixtures at 298.15 K [Volume 4, Issue 2, 2016, Pages 183-189]
  • Nanomimic QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β-Cyclodextrin as Oxidase Nanomimic [Volume 4, Issue 4, 2016, Pages 519-530]
  • Nanorods Fabrication and Characterization of Nanoporous Co Oxide (Co3O4) Prepared by Simple Sol-gel Synthesis [Volume 4, Issue 2, 2016, Pages 153-160]
  • Nanostructure adsorbent DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene [Volume 4, Issue 4, 2016, Pages 619-626]
  • Nanotube Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism [Volume 4, Issue 4, 2016, Pages 553-565]
  • NBO DFT-PBE, DFT-D, and MP2 Studies on the H2O•••HNH and HOH•••NH2 Hydrogen Bonds in Water-Aniline Complexes [Volume 4, Issue 1, 2016, Pages 95-107]
  • NBO A Computational Study on the Configurational Behaviors of Dihalodiazenes and their Analogues Containing P and As Atoms [Volume 4, Issue 2, 2016, Pages 303-313]
  • N-Dimethylacetamide Study of Volumetric Properties of N,N-Dimethyl Acetamide and 1-Alkanols Binary Mixtures at 298.15 K [Volume 4, Issue 2, 2016, Pages 183-189]
  • NEDA DFT-PBE, DFT-D, and MP2 Studies on the H2O•••HNH and HOH•••NH2 Hydrogen Bonds in Water-Aniline Complexes [Volume 4, Issue 1, 2016, Pages 95-107]
  • NH-acid Experimental and Theoretical Study of Stable Phosphorus Ylides Derived from 5-Nitroindazole in the Presence of Different Acetyelenic Esters: Furthure Insight into the Reaction Mechanism [Volume 4, Issue 2, 2016, Pages 221-230]
  • Nitrous oxide DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene [Volume 4, Issue 4, 2016, Pages 619-626]
  • NO2+ Microsolvation of NO2+ in Helium: An Ab Initio Study on NO2+-Hen Clusters (n ≤ 7) [Volume 4, Issue 1, 2016, Pages 109-117]
  • Nonlinear optics A Theoretical Study of Nonlinear Optical Features of Alumina Nanostructures with the Groups III and VI Dopants [Volume 4, Issue 4, 2016, Pages 627-641]
  • NRTL model Experimental and Theoretical Study of Phase Equilibria in Aqueous Mixtures of Lactic Acid with Benzyl Alcohol and p-Xylene at Various Temperatures [Volume 4, Issue 3, 2016, Pages 489-505]
  • NRTL-SAC Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model [Volume 4, Issue 4, 2016, Pages 663-671]

O

  • Oligothiophene Optical Properties of Some Oligothiophene Derivatives: DFT Study [Volume 4, Issue 1, 2016, Pages 35-46]
  • ONIOM Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols [Volume 4, Issue 2, 2016, Pages 173-181]
  • Operating conditions Prediction of Fe-Co-Mn/MgO Catalytic Activity in Fischer-Tropsch Synthesis Using Nu-support Vector Regression [Volume 4, Issue 3, 2016, Pages 391-405]
  • Optical properties Optical Properties of Some Oligothiophene Derivatives: DFT Study [Volume 4, Issue 1, 2016, Pages 35-46]
  • Optical spectra Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study [Volume 4, Issue 2, 2016, Pages 231-243]
  • Oxidase enzyme QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β-Cyclodextrin as Oxidase Nanomimic [Volume 4, Issue 4, 2016, Pages 519-530]

P

  • Phase equilibria Phase Equilibria of the Ternary System Water + Phosphoric Acid + 1-Nonanol at Different Temperatures [Volume 4, Issue 3, 2016, Pages 507-518]
  • Phthalocyanine A Study on the Aggregation and Calf Thymus DNA Binding Characteristics of Anionic Cobalt(II) Tetrasulfonated Phthalocyanine [Volume 4, Issue 1, 2016, Pages 83-94]
  • Polarizability Accountability of Modern Adiabatic Connection-Based Double-Hybrids Constructed from Cubic and Quadratic Integrand Functions for Dipole Polarizabilities of Water Nanoclusters [Volume 4, Issue 3, 2016, Pages 469-477]
  • Polymer Theoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA) [Volume 4, Issue 2, 2016, Pages 209-219]
  • Polypyrrole A Kinetic Study on Adsorption of Congo Red from Aqueous Solution by ZnO-ZnFe2O4-polypyrrole Magnetic Nanocomposite [Volume 4, Issue 2, 2016, Pages 291-301]
  • PRISM simulations Theoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA) [Volume 4, Issue 2, 2016, Pages 209-219]
  • Pt-decorated graphene DFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene [Volume 4, Issue 4, 2016, Pages 619-626]
  • PVP PVP-Assisted Synthesis of Cobalt Ferrite (CoFe2O4) Nanorods [Volume 4, Issue 4, 2016, Pages 655-662]

Q

  • QSPR Quantitative Modeling for Prediction of Critical Temperature of Refrigerant Compounds [Volume 4, Issue 1, 2016, Pages 61-71]
  • QTAIM DFT-PBE, DFT-D, and MP2 Studies on the H2O•••HNH and HOH•••NH2 Hydrogen Bonds in Water-Aniline Complexes [Volume 4, Issue 1, 2016, Pages 95-107]
  • Quantum chemical parameters Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin [Volume 4, Issue 2, 2016, Pages 245-270]
  • Quasi-one-dimensional interacting electron gas Calculation of Quasi-one-dimensional Interacting Electron Gas Using the Hartree-Fock Method [Volume 4, Issue 3, 2016, Pages 441-449]
  • Quinine imine QM/MM Study on the Mechanism of Aminophenol Oxidation by Functionalized β-Cyclodextrin as Oxidase Nanomimic [Volume 4, Issue 4, 2016, Pages 519-530]

R

  • Reaction mechanism Computational Study of the Mechanism, Reaction Rate and Thermochemistry of Atmospheric Oxidation of Methylamine with Singlet Oxygen [Volume 4, Issue 2, 2016, Pages 191-208]
  • Reduce Thermal Conductivity of Reduced Graphene Oxide by Pulse Laser in Ethylene Glycol [Volume 4, Issue 3, 2016, Pages 407-415]
  • Refractive index Optical Properties of Some Oligothiophene Derivatives: DFT Study [Volume 4, Issue 1, 2016, Pages 35-46]
  • Refrigerant Liquid Density Modeling of Pure Refrigerants Using Four Lattice-Hole Theory Based Equations of State [Volume 4, Issue 1, 2016, Pages 17-33]
  • Refrigerants Quantitative Modeling for Prediction of Critical Temperature of Refrigerant Compounds [Volume 4, Issue 1, 2016, Pages 61-71]
  • Rheological properties Lanthania Colloidal Nanoparticles: Hydrothermal Synthesis, Structural, and Rheological Properties [Volume 4, Issue 2, 2016, Pages 143-151]

S

  • Scannining electron micrograph Synthesis and Characterization of LiMnPO4/Carbon Nanocomposite Material as Cathode Material [Volume 4, Issue 2, 2016, Pages 285-289]
  • Sc-doped B12N12 Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study [Volume 4, Issue 3, 2016, Pages 315-332]
  • Semi-classical transition state Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2) [Volume 4, Issue 3, 2016, Pages 417-425]
  • Sensing of cyanogens Sensing Performance of Sc-doped B12N12 Nanocage for Detecting Toxic Cyanogen Gas: A Computational Study [Volume 4, Issue 3, 2016, Pages 315-332]
  • Serine Electron Ionization of Serine and Threonine: a Discussion about Peak Intensities [Volume 4, Issue 4, 2016, Pages 539-551]
  • Single-walled nanotube Theoretical Calculations of the Effect of Finite Length on the Structural Properties of Pristine and Nitrogen-doped Carbon Nanotubes [Volume 4, Issue 3, 2016, Pages 451-467]
  • Sol-Gel Fabrication and Characterization of Nanoporous Co Oxide (Co3O4) Prepared by Simple Sol-gel Synthesis [Volume 4, Issue 2, 2016, Pages 153-160]
  • Solubility Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model [Volume 4, Issue 4, 2016, Pages 663-671]
  • Solubility data Phase Equilibria of the Ternary System Water + Phosphoric Acid + 1-Nonanol at Different Temperatures [Volume 4, Issue 3, 2016, Pages 507-518]
  • Solvothermal Synthesis and Characterization of LiMnPO4/Carbon Nanocomposite Material as Cathode Material [Volume 4, Issue 2, 2016, Pages 285-289]
  • Specific volume An Accurate Correlation to Estimate Saturated Molar Volume of Liquids [Volume 4, Issue 3, 2016, Pages 479-488]
  • SQUAD A Study on the Aggregation and Calf Thymus DNA Binding Characteristics of Anionic Cobalt(II) Tetrasulfonated Phthalocyanine [Volume 4, Issue 1, 2016, Pages 83-94]
  • Statistical thermodynamics Liquid Density Modeling of Pure Refrigerants Using Four Lattice-Hole Theory Based Equations of State [Volume 4, Issue 1, 2016, Pages 17-33]
  • Stereoelectronic effect A Computational Study on the Configurational Behaviors of Dihalodiazenes and their Analogues Containing P and As Atoms [Volume 4, Issue 2, 2016, Pages 303-313]
  • Substituent effect Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing [Volume 4, Issue 3, 2016, Pages 427-440]
  • Sulfur Dioxide Functionalization of the Single-walled Carbon Nanotubes by Sulfur Dioxide and Electric Field Effect, a Theoretical Study on the Mechanism [Volume 4, Issue 4, 2016, Pages 553-565]
  • Support vector regression Prediction of Fe-Co-Mn/MgO Catalytic Activity in Fischer-Tropsch Synthesis Using Nu-support Vector Regression [Volume 4, Issue 3, 2016, Pages 391-405]
  • SWCNT Theoretical Investigation of the Effect of (8,0) Single-walled Carbon Nanotubes on Acidity of Aliphatic Alcohols [Volume 4, Issue 2, 2016, Pages 173-181]
  • Synthesis Fabrication and Characterization of Nanoporous Co Oxide (Co3O4) Prepared by Simple Sol-gel Synthesis [Volume 4, Issue 2, 2016, Pages 153-160]
  • Synthetic polynucleotide Spectroscopic Studies on the Interaction of Co(II) Tetrapyridinoporphyrazine with Synthetic Polynucleotides and DNA [Volume 4, Issue 2, 2016, Pages 161-172]

T

  • Ternary mixture Experimental and Theoretical Study of Phase Equilibria in Aqueous Mixtures of Lactic Acid with Benzyl Alcohol and p-Xylene at Various Temperatures [Volume 4, Issue 3, 2016, Pages 489-505]
  • Ternary phase diagram Ternary Phase Diagram Modeling of Chiral Medetomidine Salts Using NRTL-SAC Model [Volume 4, Issue 4, 2016, Pages 663-671]
  • Tetrahydrobenzo[b]pyran Kinetic Aspects of Tetrahydrobenzo[b]pyran Formation in the Presence of Fructose as a Green Catalyst: a Mechanistic Investigation [Volume 4, Issue 3, 2016, Pages 379-390]
  • Theoretical reduction potential Computational Study on Reduction Potential of [CoP4N2(OH2)2]2+ as a Super-Efficient Catalyst in Electrochemical Hydrogen Evolution [Volume 4, Issue 4, 2016, Pages 531-538]
  • Theoretical study Experimental and Theoretical Study of Stable Phosphorus Ylides Derived from 5-Nitroindazole in the Presence of Different Acetyelenic Esters: Furthure Insight into the Reaction Mechanism [Volume 4, Issue 2, 2016, Pages 221-230]
  • Thermal conductivity Thermal Conductivity of Reduced Graphene Oxide by Pulse Laser in Ethylene Glycol [Volume 4, Issue 3, 2016, Pages 407-415]
  • Thermodynamic A Study on the Aggregation and Calf Thymus DNA Binding Characteristics of Anionic Cobalt(II) Tetrasulfonated Phthalocyanine [Volume 4, Issue 1, 2016, Pages 83-94]
  • Thermodynamic model Phase Equilibria of the Ternary System Water + Phosphoric Acid + 1-Nonanol at Different Temperatures [Volume 4, Issue 3, 2016, Pages 507-518]
  • Thiourea Sensing Activity of a New Generation of Thiourea-based Receptors; A Theoretical Study on the Anion Sensing [Volume 4, Issue 3, 2016, Pages 427-440]
  • Threonine Electron Ionization of Serine and Threonine: a Discussion about Peak Intensities [Volume 4, Issue 4, 2016, Pages 539-551]
  • Tie-line points Phase Equilibria of the Ternary System Water + Phosphoric Acid + 1-Nonanol at Different Temperatures [Volume 4, Issue 3, 2016, Pages 507-518]

U

  • Ultrasonic irradiation Prediction and Optimization of the Effects of Combining Ultrasonic Waves and Solvent on the Viscosity of Residue Fuel Oil by ANN and ANFIS [Volume 4, Issue 3, 2016, Pages 333-353]
  • UNIQUAC model Experimental and Theoretical Study of Phase Equilibria in Aqueous Mixtures of Lactic Acid with Benzyl Alcohol and p-Xylene at Various Temperatures [Volume 4, Issue 3, 2016, Pages 489-505]

V

  • Viscometric properties Measurement of Volumetric and Viscometric Properties of Binary Mixtures of Methyl Tert-butyl Ether (MTBE) + 1-Alcohol from 293.15 to 308.15 K and at Atmospheric Pressure [Volume 4, Issue 4, 2016, Pages 673-691]
  • Volumetric properties Measurement of Volumetric and Viscometric Properties of Binary Mixtures of Methyl Tert-butyl Ether (MTBE) + 1-Alcohol from 293.15 to 308.15 K and at Atmospheric Pressure [Volume 4, Issue 4, 2016, Pages 673-691]

W

  • Water Nanocluster Accountability of Modern Adiabatic Connection-Based Double-Hybrids Constructed from Cubic and Quadratic Integrand Functions for Dipole Polarizabilities of Water Nanoclusters [Volume 4, Issue 3, 2016, Pages 469-477]

X

  • X-ray diffraction Synthesis and Characterization of LiMnPO4/Carbon Nanocomposite Material as Cathode Material [Volume 4, Issue 2, 2016, Pages 285-289]

Z

  • Z- and E-rotamers Experimental and Theoretical Study of Stable Phosphorus Ylides Derived from 5-Nitroindazole in the Presence of Different Acetyelenic Esters: Furthure Insight into the Reaction Mechanism [Volume 4, Issue 2, 2016, Pages 221-230]
  • ZnO A Kinetic Study on Adsorption of Congo Red from Aqueous Solution by ZnO-ZnFe2O4-polypyrrole Magnetic Nanocomposite [Volume 4, Issue 2, 2016, Pages 291-301]