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]
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