Physical Chemistry Research

A

Ab initio The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound [Volume 5, Issue 1, 2017, Pages 57-68]
Acetaminophen The Effect of pH on the Liquid-liquid Equilibrium for a System Containing Polyethylene Glycol Di-methyl Ether and Tri-potassium Citrate and its Application for Acetaminophen Separation [Volume 5, Issue 3, 2017, Pages 555-567]
Acetylcholinesterase The Length Dependent Activity of Oximes on Reactivation of Tabun Inhibited Acetylcholinesterase; A Theoretical Study [Volume 5, Issue 2, 2017, Pages 309-315]
Acid Blue 62 Physical Chemistry Studies of Acid Dye Removal from Aqueous Media by Mesoporous Nano Composite: Adsorption Isotherm, Kinetic and Thermodynamic Studies [Volume 5, Issue 4, 2017, Pages 659-679]
Acrylic acid pH Sensitive Hydrogel Based Acrylic Acid for Controlled Drug Release [Volume 5, Issue 1, 2017, Pages 185-193]
Activation New Activated Carbon from Persian Mesquite Grain as an Excellent Adsorbent [Volume 5, Issue 1, 2017, Pages 81-98]
Activity coefficient Modeling the Thermodynamic Properties of Solutions Containing Polymer and Electrolyte with New Local Composition Model [Volume 5, Issue 3, 2017, Pages 505-518]
Adsorbate Adsorption Properties of Folic Acid onto Functionalized Carbon Nanotubes: Isotherms and Thermodynamics Studies [Volume 5, Issue 3, 2017, Pages 519-529]
Adsorbent Adsorption Properties of Folic Acid onto Functionalized Carbon Nanotubes: Isotherms and Thermodynamics Studies [Volume 5, Issue 3, 2017, Pages 519-529]
Adsorption Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study [Volume 5, Issue 1, 2017, Pages 135-152]
Adsorption Sensitivity of Perfect and Stone-Wales Defective BNNTs Toward NO Molecule: A DFT/M06-2X Approach [Volume 5, Issue 1, 2017, Pages 167-183]
Adsorption energy A First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery [Volume 5, Issue 2, 2017, Pages 367-375]
Alkanolamine Application of GMA Equation of State to Study Thermodynamic Properties of 2-Amino-2-methyl-1-propanol as an Efficient Absorbent for CO2 [Volume 5, Issue 2, 2017, Pages 317-328]
Al/NiO system Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF) [Volume 5, Issue 2, 2017, Pages 221-237]
Aluminum Enhanced Procedure for Fabrication of an Ultrahydrophobic Aluminum Alloy Surface using Fatty Acid Modifiers [Volume 5, Issue 2, 2017, Pages 339-357]
Amoxicillin Sono-synthesis of Novel Magnetic Nanocomposite (Ba-α-Bi2O3-γ-Fe2O3) for the Solar Mineralization of Amoxicillin in an Aqueous Solution [Volume 5, Issue 2, 2017, Pages 253-268]
ANN Empirical Correlations and an Artificial Neural Network Approach to Estimate Saturated Vapor Pressure of Refrigerants [Volume 5, Issue 2, 2017, Pages 281-292]
Antimalarial drug Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC) [Volume 5, Issue 4, 2017, Pages 681-689]
Approach Empirical Correlations and an Artificial Neural Network Approach to Estimate Saturated Vapor Pressure of Refrigerants [Volume 5, Issue 2, 2017, Pages 281-292]
APTSC-PPTSC DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease [Volume 5, Issue 4, 2017, Pages 795-817]
Aqueous solutions of polymer + electrolyte Modeling the Thermodynamic Properties of Solutions Containing Polymer and Electrolyte with New Local Composition Model [Volume 5, Issue 3, 2017, Pages 505-518]
Aqueous two-phase system The Effect of pH on the Liquid-liquid Equilibrium for a System Containing Polyethylene Glycol Di-methyl Ether and Tri-potassium Citrate and its Application for Acetaminophen Separation [Volume 5, Issue 3, 2017, Pages 555-567]
Arachidonoyl dopamine Putative Binding Sites of Dopamine and Arachidonoyl Dopamine to Beta-lactoglobulin: A Molecular Docking and Molecular Dynamics Study [Volume 5, Issue 2, 2017, Pages 205-219]
Aromatic ammonium salts Conductometric Study of the Thermodynamics of Micellization of Sodium dodecylsulfate (SDS) in the Presence of Some Aromatic Ammonium Salts [Volume 5, Issue 3, 2017, Pages 531-540]
Artificial Neural Network The Application of Hybrid RSM/ANN Methodology of an Iron-based Catalyst Performance in Fischer-Tropsch Synthesis [Volume 5, Issue 3, 2017, Pages 585-600]
Ash removal Simultaneous Ash and Sulphur Removal from Bitumen Using Column Flotation Technique: Experiments, RSM Modeling and Optimization [Volume 5, Issue 1, 2017, Pages 195-204]
Atomic force microscopy The Effect of Substrate on Structural and Electrical Properties of Cu3N Thin Film by DC Reactive Magnetron Sputtering [Volume 5, Issue 3, 2017, Pages 497-504]

B

B12 pH Sensitive Hydrogel Based Acrylic Acid for Controlled Drug Release [Volume 5, Issue 1, 2017, Pages 185-193]
B9 pH Sensitive Hydrogel Based Acrylic Acid for Controlled Drug Release [Volume 5, Issue 1, 2017, Pages 185-193]
Benzothiazole hydrazones Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC) [Volume 5, Issue 4, 2017, Pages 681-689]
Bimolecular Thermodynamics and Kinetics of Spiro-Heterocycle Formation Mechanism: Computational Study [Volume 5, Issue 3, 2017, Pages 439-446]
Bimolecular reactions Mechanism Discrimination for Bimolecular Reactions: Revisited with a Practical Hydrogenation Case Study [Volume 5, Issue 4, 2017, Pages 727-736]
Binding free energy Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA) [Volume 5, Issue 3, 2017, Pages 483-496]
Binding site Putative Binding Sites of Dopamine and Arachidonoyl Dopamine to Beta-lactoglobulin: A Molecular Docking and Molecular Dynamics Study [Volume 5, Issue 2, 2017, Pages 205-219]
Biodegradation Preparation and Characterization of a Novel Biodegradable Epoxy Resin Modified with Epoxidized Oleic Acid [Volume 5, Issue 4, 2017, Pages 629-641]
Biodiesel Kinetic Monte Carlo Study of Biodiesel Production through Transesteriﬁcation of Brassica Carinata Oil [Volume 5, Issue 2, 2017, Pages 329-338]
Bitumen Simultaneous Ash and Sulphur Removal from Bitumen Using Column Flotation Technique: Experiments, RSM Modeling and Optimization [Volume 5, Issue 1, 2017, Pages 195-204]
BNNT Hydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs [Volume 5, Issue 3, 2017, Pages 447-463]
Boron Ab Initio Studies on the Interplay between Unconventional B•••X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2•••XCN•••YF (X = Cl, Br; Y = Li, H, Cl) Complexes [Volume 5, Issue 4, 2017, Pages 771-781]
Boron nitride cage Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory [Volume 5, Issue 4, 2017, Pages 617-627]
Boron nitride nanotube Sensitivity of Perfect and Stone-Wales Defective BNNTs Toward NO Molecule: A DFT/M06-2X Approach [Volume 5, Issue 1, 2017, Pages 167-183]
Bovine serum albumin Spectroscopic, Thermodynamic and Molecular Docking Studies on Interaction of Toxic Azo Dye with Bovine Serum Albumin [Volume 5, Issue 3, 2017, Pages 541-554]
Brassica carinata oil Kinetic Monte Carlo Study of Biodiesel Production through Transesteriﬁcation of Brassica Carinata Oil [Volume 5, Issue 2, 2017, Pages 329-338]

C

Calcium deuteride Empirical Potential Energy Curve for the Ground State of CaH from a Multi-isotopologue Direct Potential Fit Analysis [Volume 5, Issue 4, 2017, Pages 643-658]
Calcium hydride Empirical Potential Energy Curve for the Ground State of CaH from a Multi-isotopologue Direct Potential Fit Analysis [Volume 5, Issue 4, 2017, Pages 643-658]
Carbon Nanotube Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer [Volume 5, Issue 2, 2017, Pages 239-251]
Catalyst deactivation Two-level Full Factorial Design for Selectivity Modeling and Studying Simultaneous Effects of Temperature and Ethanol Concentration in Methanol Dehydration Reaction [Volume 5, Issue 1, 2017, Pages 41-56]
Catalytic activity Geometric and Electronic Structures of Vanadium Sub-nano Clusters, Vn (n = 2-5), and their Adsorption Complexes with CO and O2 Ligands: A DFT-NBO Study [Volume 5, Issue 3, 2017, Pages 601-615]
Catalytic kinetic modeling The Application of Hybrid RSM/ANN Methodology of an Iron-based Catalyst Performance in Fischer-Tropsch Synthesis [Volume 5, Issue 3, 2017, Pages 585-600]
Cation-π The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound [Volume 5, Issue 1, 2017, Pages 57-68]
Cephalexin Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View [Volume 5, Issue 4, 2017, Pages 709-725]
Charge density Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC) [Volume 5, Issue 4, 2017, Pages 681-689]
Charge transfer Hydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs [Volume 5, Issue 3, 2017, Pages 447-463]
Clathrate hydrate A Fugacity Approach for Prediction of Phase Equilibria of Methane Clathrate Hydrate in Structure H [Volume 5, Issue 3, 2017, Pages 465-481]
Cluster expansion Variational Calculations for the Relativistic Interacting Fermion System at Finite Temperature: Application to Liquid 3He [Volume 5, Issue 1, 2017, Pages 99-112]
CO2 removal Application of GMA Equation of State to Study Thermodynamic Properties of 2-Amino-2-methyl-1-propanol as an Efficient Absorbent for CO2 [Volume 5, Issue 2, 2017, Pages 317-328]
Column flotation process Simultaneous Ash and Sulphur Removal from Bitumen Using Column Flotation Technique: Experiments, RSM Modeling and Optimization [Volume 5, Issue 1, 2017, Pages 195-204]
Confined fluids Density and Polarization Profiles of Dipolar Hard Ellipsoids Confined between Hard Walls: A Density Functional Theory Approach [Volume 5, Issue 1, 2017, Pages 153-166]
Contact angle Enhanced Procedure for Fabrication of an Ultrahydrophobic Aluminum Alloy Surface using Fatty Acid Modifiers [Volume 5, Issue 2, 2017, Pages 339-357]
Cooperativity Ab Initio Studies on the Interplay between Unconventional B•••X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2•••XCN•••YF (X = Cl, Br; Y = Li, H, Cl) Complexes [Volume 5, Issue 4, 2017, Pages 771-781]
Correlation Empirical Correlations and an Artificial Neural Network Approach to Estimate Saturated Vapor Pressure of Refrigerants [Volume 5, Issue 2, 2017, Pages 281-292]
Cu3N The Effect of Substrate on Structural and Electrical Properties of Cu3N Thin Film by DC Reactive Magnetron Sputtering [Volume 5, Issue 3, 2017, Pages 497-504]
Cyclic nanopeptide Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study [Volume 5, Issue 3, 2017, Pages 425-437]

D

DC reactive magnetron sputtering The Effect of Substrate on Structural and Electrical Properties of Cu3N Thin Film by DC Reactive Magnetron Sputtering [Volume 5, Issue 3, 2017, Pages 497-504]
DEA Measurement of Thermophysical Properties of Pure and Mixture of Alkanolamines from 288.15-323.15 K [Volume 5, Issue 2, 2017, Pages 269-279]
Decomposition Sono-synthesis of Novel Magnetic Nanocomposite (Ba-α-Bi2O3-γ-Fe2O3) for the Solar Mineralization of Amoxicillin in an Aqueous Solution [Volume 5, Issue 2, 2017, Pages 253-268]
Density Measurement of Selected Thermophysical and Viscosity of Binary Mixtures of Nitromethane with 2-Propanol, 2-Butanol and 2-Pentanol [Volume 5, Issue 1, 2017, Pages 13-24]
Density Measurement of Thermophysical Properties of Pure and Mixture of Alkanolamines from 288.15-323.15 K [Volume 5, Issue 2, 2017, Pages 269-279]
Density functional theory Density and Polarization Profiles of Dipolar Hard Ellipsoids Confined between Hard Walls: A Density Functional Theory Approach [Volume 5, Issue 1, 2017, Pages 153-166]
Density functional theory Hydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs [Volume 5, Issue 3, 2017, Pages 447-463]
Density functional theory Surface Tension Prediction of n-Alkanes by a Modified Peng-Robinson Equation of State Using the Density Functional Theory [Volume 5, Issue 3, 2017, Pages 569-583]
Density functional theory Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol [Volume 5, Issue 4, 2017, Pages 755-769]
Density functional theory N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels [Volume 5, Issue 4, 2017, Pages 819-830]
Density functional theory (DFT) A First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery [Volume 5, Issue 2, 2017, Pages 367-375]
Density profile Density and Polarization Profiles of Dipolar Hard Ellipsoids Confined between Hard Walls: A Density Functional Theory Approach [Volume 5, Issue 1, 2017, Pages 153-166]
Density profile Surface Tension Prediction of n-Alkanes by a Modified Peng-Robinson Equation of State Using the Density Functional Theory [Volume 5, Issue 3, 2017, Pages 569-583]
DER 736 Preparation and Characterization of a Novel Biodegradable Epoxy Resin Modified with Epoxidized Oleic Acid [Volume 5, Issue 4, 2017, Pages 629-641]
DFT Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study [Volume 5, Issue 1, 2017, Pages 135-152]
DFT A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives [Volume 5, Issue 4, 2017, Pages 737-754]
DFT DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease [Volume 5, Issue 4, 2017, Pages 795-817]
Dimethyl ether Two-level Full Factorial Design for Selectivity Modeling and Studying Simultaneous Effects of Temperature and Ethanol Concentration in Methanol Dehydration Reaction [Volume 5, Issue 1, 2017, Pages 41-56]
Dinuclear zinc metallo-β-lactamase Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View [Volume 5, Issue 4, 2017, Pages 709-725]
Dipolar hard ellipsoids Density and Polarization Profiles of Dipolar Hard Ellipsoids Confined between Hard Walls: A Density Functional Theory Approach [Volume 5, Issue 1, 2017, Pages 153-166]
Dipole moment Hydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs [Volume 5, Issue 3, 2017, Pages 447-463]
Direct-potential-fit Empirical Potential Energy Curve for the Ground State of CaH from a Multi-isotopologue Direct Potential Fit Analysis [Volume 5, Issue 4, 2017, Pages 643-658]
Dispersion interaction Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study [Volume 5, Issue 3, 2017, Pages 425-437]
Dopamine Putative Binding Sites of Dopamine and Arachidonoyl Dopamine to Beta-lactoglobulin: A Molecular Docking and Molecular Dynamics Study [Volume 5, Issue 2, 2017, Pages 205-219]

E

Electrochemical Impedance Spectroscopy (EIS) Mentha spicata L. Extract as a Green Corrosion Inhibitor for Carbon Steel in HCl Solution [Volume 5, Issue 2, 2017, Pages 293-307]
Electrochemical noise (EN) Mentha spicata L. Extract as a Green Corrosion Inhibitor for Carbon Steel in HCl Solution [Volume 5, Issue 2, 2017, Pages 293-307]
Electronic properties Sensitivity of Perfect and Stone-Wales Defective BNNTs Toward NO Molecule: A DFT/M06-2X Approach [Volume 5, Issue 1, 2017, Pages 167-183]
Eley-Rideal Mechanism Discrimination for Bimolecular Reactions: Revisited with a Practical Hydrogenation Case Study [Volume 5, Issue 4, 2017, Pages 727-736]
Energy gap Sensitivity of Perfect and Stone-Wales Defective BNNTs Toward NO Molecule: A DFT/M06-2X Approach [Volume 5, Issue 1, 2017, Pages 167-183]
Enthalpy Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory [Volume 5, Issue 4, 2017, Pages 617-627]
Enthalpy-entropy compensation Conductometric Study of the Thermodynamics of Micellization of Sodium dodecylsulfate (SDS) in the Presence of Some Aromatic Ammonium Salts [Volume 5, Issue 3, 2017, Pages 531-540]
Epoxidized oleic acid Preparation and Characterization of a Novel Biodegradable Epoxy Resin Modified with Epoxidized Oleic Acid [Volume 5, Issue 4, 2017, Pages 629-641]
Epoxy resin Preparation and Characterization of a Novel Biodegradable Epoxy Resin Modified with Epoxidized Oleic Acid [Volume 5, Issue 4, 2017, Pages 629-641]
Equation of state Application of GMA Equation of State to Study Thermodynamic Properties of 2-Amino-2-methyl-1-propanol as an Efficient Absorbent for CO2 [Volume 5, Issue 2, 2017, Pages 317-328]
Equilibrium Adsorption Properties of Folic Acid onto Functionalized Carbon Nanotubes: Isotherms and Thermodynamics Studies [Volume 5, Issue 3, 2017, Pages 519-529]
Ethanol concentration Two-level Full Factorial Design for Selectivity Modeling and Studying Simultaneous Effects of Temperature and Ethanol Concentration in Methanol Dehydration Reaction [Volume 5, Issue 1, 2017, Pages 41-56]
Explosive Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory [Volume 5, Issue 4, 2017, Pages 617-627]

F

Falcipain-2 DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease [Volume 5, Issue 4, 2017, Pages 795-817]
Fischer-Tropsch reaction, Cu-Fe alloy surface, CO dissociation The Effect of Cu Impurity on the CO-dissociation Mechanism on the Fe (100) Surface: A Full Potential DFT Study [Volume 5, Issue 4, 2017, Pages 831-839]
Fischer-Tropsch synthesis The Application of Hybrid RSM/ANN Methodology of an Iron-based Catalyst Performance in Fischer-Tropsch Synthesis [Volume 5, Issue 3, 2017, Pages 585-600]
Fluorescence quenching Spectroscopic, Thermodynamic and Molecular Docking Studies on Interaction of Toxic Azo Dye with Bovine Serum Albumin [Volume 5, Issue 3, 2017, Pages 541-554]
Formaldehyde Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol [Volume 5, Issue 4, 2017, Pages 755-769]

G

Gas Hydrate A Fugacity Approach for Prediction of Phase Equilibria of Methane Clathrate Hydrate in Structure H [Volume 5, Issue 3, 2017, Pages 465-481]
Gaussian Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC) [Volume 5, Issue 4, 2017, Pages 681-689]
Geometries and entropy Thermodynamics and Kinetics of Spiro-Heterocycle Formation Mechanism: Computational Study [Volume 5, Issue 3, 2017, Pages 439-446]
Green inhibitor Mentha spicata L. Extract as a Green Corrosion Inhibitor for Carbon Steel in HCl Solution [Volume 5, Issue 2, 2017, Pages 293-307]
Gupta many body model Molecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys [Volume 5, Issue 2, 2017, Pages 359-366]

H

Halide Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study [Volume 5, Issue 3, 2017, Pages 425-437]
Heat capacity of activation Chemical Kinetics for Reaction of 5-Nitro-1H-benzo[d]imidazole to Produce 6-Nitro-1H-benzo[d]imidazole and Calculation of Heat Capacity of Activation [Volume 5, Issue 3, 2017, Pages 409-424]
Hen egg-white HEWL Study the Interaction of Ni Complex of Tetradentate Schiff Base Ligand with HEN Egg White Lysozyme [Volume 5, Issue 1, 2017, Pages 113-123]
Heterogeneous catalysis Mechanism Discrimination for Bimolecular Reactions: Revisited with a Practical Hydrogenation Case Study [Volume 5, Issue 4, 2017, Pages 727-736]
Human Serum Albumin Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA) [Volume 5, Issue 3, 2017, Pages 483-496]
Hydrogel pH Sensitive Hydrogel Based Acrylic Acid for Controlled Drug Release [Volume 5, Issue 1, 2017, Pages 185-193]
Hydrogenation mechanism Mechanism Discrimination for Bimolecular Reactions: Revisited with a Practical Hydrogenation Case Study [Volume 5, Issue 4, 2017, Pages 727-736]
Hydrogen bond The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound [Volume 5, Issue 1, 2017, Pages 57-68]
Hydrogen storage Hydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs [Volume 5, Issue 3, 2017, Pages 447-463]

I

Intensity modulation Modulation Response and Relative Intensity Noise Spectra in Quantum Cascade Lasers [Volume 5, Issue 2, 2017, Pages 377-394]
Intensity noise Modulation Response and Relative Intensity Noise Spectra in Quantum Cascade Lasers [Volume 5, Issue 2, 2017, Pages 377-394]
Intermolecular Interactions Measurement of Selected Thermophysical and Viscosity of Binary Mixtures of Nitromethane with 2-Propanol, 2-Butanol and 2-Pentanol [Volume 5, Issue 1, 2017, Pages 13-24]
Ion pair Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study [Volume 5, Issue 3, 2017, Pages 425-437]
Isotherm Physical Chemistry Studies of Acid Dye Removal from Aqueous Media by Mesoporous Nano Composite: Adsorption Isotherm, Kinetic and Thermodynamic Studies [Volume 5, Issue 4, 2017, Pages 659-679]
Isotherm models Adsorption Properties of Folic Acid onto Functionalized Carbon Nanotubes: Isotherms and Thermodynamics Studies [Volume 5, Issue 3, 2017, Pages 519-529]

K

KCl Mean Activity Coefficients Measurements and Thermodynamic Modeling of the Ternary Mixed Electrolyte KCl + Lactose + Water System at T = 298.15 K [Volume 5, Issue 4, 2017, Pages 783-794]
Kinetic Physical Chemistry Studies of Acid Dye Removal from Aqueous Media by Mesoporous Nano Composite: Adsorption Isotherm, Kinetic and Thermodynamic Studies [Volume 5, Issue 4, 2017, Pages 659-679]
Kinetic Model Kinetic Model Study of Dry Reforming of Methane Using Cold Plasma [Volume 5, Issue 2, 2017, Pages 395-408]
Kinetic Monte Carlo Simulation Kinetic Monte Carlo Study of Biodiesel Production through Transesteriﬁcation of Brassica Carinata Oil [Volume 5, Issue 2, 2017, Pages 329-338]
Kinetics Chemical Kinetics for Reaction of 5-Nitro-1H-benzo[d]imidazole to Produce 6-Nitro-1H-benzo[d]imidazole and Calculation of Heat Capacity of Activation [Volume 5, Issue 3, 2017, Pages 409-424]
Kinetic simulation Kinetic Monte Carlo Simulation of Oxalic Acid Ozonationover Lanthanum-based Perovskitesas Catalysts [Volume 5, Issue 1, 2017, Pages 1-11]
KOH Kinetic Monte Carlo Study of Biodiesel Production through Transesteriﬁcation of Brassica Carinata Oil [Volume 5, Issue 2, 2017, Pages 329-338]

L

Lactose Mean Activity Coefficients Measurements and Thermodynamic Modeling of the Ternary Mixed Electrolyte KCl + Lactose + Water System at T = 298.15 K [Volume 5, Issue 4, 2017, Pages 783-794]
Langmuir-Hinshelwood Mechanism Discrimination for Bimolecular Reactions: Revisited with a Practical Hydrogenation Case Study [Volume 5, Issue 4, 2017, Pages 727-736]
Lanthanum-based perovskites Kinetic Monte Carlo Simulation of Oxalic Acid Ozonationover Lanthanum-based Perovskitesas Catalysts [Volume 5, Issue 1, 2017, Pages 1-11]
Liquid 3He Variational Calculations for the Relativistic Interacting Fermion System at Finite Temperature: Application to Liquid 3He [Volume 5, Issue 1, 2017, Pages 99-112]
Liquid-liquid equilibria Effect of Magnetic Field on the Liquid-liquid Equilibria of (Water + Acetic Acid + Organic Solvent) Ternary Systems [Volume 5, Issue 1, 2017, Pages 125-134]
Lowest order constrained method Variational Calculations for the Relativistic Interacting Fermion System at Finite Temperature: Application to Liquid 3He [Volume 5, Issue 1, 2017, Pages 99-112]

M

M06-2X Sensitivity of Perfect and Stone-Wales Defective BNNTs Toward NO Molecule: A DFT/M06-2X Approach [Volume 5, Issue 1, 2017, Pages 167-183]
Magnetic field Effect of Magnetic Field on the Liquid-liquid Equilibria of (Water + Acetic Acid + Organic Solvent) Ternary Systems [Volume 5, Issue 1, 2017, Pages 125-134]
Mathematical Modeling Modeling the Thermodynamic Properties of Solutions Containing Polymer and Electrolyte with New Local Composition Model [Volume 5, Issue 3, 2017, Pages 505-518]
MDEA Measurement of Thermophysical Properties of Pure and Mixture of Alkanolamines from 288.15-323.15 K [Volume 5, Issue 2, 2017, Pages 269-279]
Mechanism Thermodynamics and Kinetics of Spiro-Heterocycle Formation Mechanism: Computational Study [Volume 5, Issue 3, 2017, Pages 439-446]
Melting mechanism Molecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys [Volume 5, Issue 2, 2017, Pages 359-366]
Metal-metal multiple bond Geometric and Electronic Structures of Vanadium Sub-nano Clusters, Vn (n = 2-5), and their Adsorption Complexes with CO and O2 Ligands: A DFT-NBO Study [Volume 5, Issue 3, 2017, Pages 601-615]
Metal-Salen complex Study the Interaction of Ni Complex of Tetradentate Schiff Base Ligand with HEN Egg White Lysozyme [Volume 5, Issue 1, 2017, Pages 113-123]
Methane Kinetic Model Study of Dry Reforming of Methane Using Cold Plasma [Volume 5, Issue 2, 2017, Pages 395-408]
Methyl group transfer Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer [Volume 5, Issue 2, 2017, Pages 239-251]
Micellization Conductometric Study of the Thermodynamics of Micellization of Sodium dodecylsulfate (SDS) in the Presence of Some Aromatic Ammonium Salts [Volume 5, Issue 3, 2017, Pages 531-540]
Micro pore New Activated Carbon from Persian Mesquite Grain as an Excellent Adsorbent [Volume 5, Issue 1, 2017, Pages 81-98]
Microscopic constant Surfactant Effects on Tautomeric and Microscopic Equilibria of Tryptophan: Experimental and Theoretical Studies [Volume 5, Issue 1, 2017, Pages 25-39]
MLR potential Empirical Potential Energy Curve for the Ground State of CaH from a Multi-isotopologue Direct Potential Fit Analysis [Volume 5, Issue 4, 2017, Pages 643-658]
Molecular docking Putative Binding Sites of Dopamine and Arachidonoyl Dopamine to Beta-lactoglobulin: A Molecular Docking and Molecular Dynamics Study [Volume 5, Issue 2, 2017, Pages 205-219]
Molecular docking Spectroscopic, Thermodynamic and Molecular Docking Studies on Interaction of Toxic Azo Dye with Bovine Serum Albumin [Volume 5, Issue 3, 2017, Pages 541-554]
Molecular Dynamics Simulation Putative Binding Sites of Dopamine and Arachidonoyl Dopamine to Beta-lactoglobulin: A Molecular Docking and Molecular Dynamics Study [Volume 5, Issue 2, 2017, Pages 205-219]
Molecular Dynamics Simulation Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF) [Volume 5, Issue 2, 2017, Pages 221-237]
Molecular Dynamics Simulation Molecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys [Volume 5, Issue 2, 2017, Pages 359-366]
Molecular dynamics simulations Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA) [Volume 5, Issue 3, 2017, Pages 483-496]
Molecular electrostatic potential Ab Initio Studies on the Interplay between Unconventional B•••X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2•••XCN•••YF (X = Cl, Br; Y = Li, H, Cl) Complexes [Volume 5, Issue 4, 2017, Pages 771-781]
Molecular mechanics-generalized born surface area Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA) [Volume 5, Issue 3, 2017, Pages 483-496]
Monte Carlo Kinetic Monte Carlo Simulation of Oxalic Acid Ozonationover Lanthanum-based Perovskitesas Catalysts [Volume 5, Issue 1, 2017, Pages 1-11]
Multiple histogram method Molecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys [Volume 5, Issue 2, 2017, Pages 359-366]

N

Nanoalloys Molecular Dynamics Simulation of the Melting Process in Au15Ag40 Nanoalloys [Volume 5, Issue 2, 2017, Pages 359-366]
Nanocomposite Sono-synthesis of Novel Magnetic Nanocomposite (Ba-α-Bi2O3-γ-Fe2O3) for the Solar Mineralization of Amoxicillin in an Aqueous Solution [Volume 5, Issue 2, 2017, Pages 253-268]
Nanoporous materials Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study [Volume 5, Issue 1, 2017, Pages 135-152]
NBO The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound [Volume 5, Issue 1, 2017, Pages 57-68]
NCI DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease [Volume 5, Issue 4, 2017, Pages 795-817]
N-heterocycles Theoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol [Volume 5, Issue 4, 2017, Pages 755-769]
N-Heterocyclic plumbylenes N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels [Volume 5, Issue 4, 2017, Pages 819-830]
Ni complex Study the Interaction of Ni Complex of Tetradentate Schiff Base Ligand with HEN Egg White Lysozyme [Volume 5, Issue 1, 2017, Pages 113-123]
Nitromethane Measurement of Selected Thermophysical and Viscosity of Binary Mixtures of Nitromethane with 2-Propanol, 2-Butanol and 2-Pentanol [Volume 5, Issue 1, 2017, Pages 13-24]
Noncovalent interactions Ab Initio Studies on the Interplay between Unconventional B•••X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2•••XCN•••YF (X = Cl, Br; Y = Li, H, Cl) Complexes [Volume 5, Issue 4, 2017, Pages 771-781]
Nonpolar An Improved Correlation for Second Virial Coefficients of Pure Fluids [Volume 5, Issue 1, 2017, Pages 69-79]
NQR Antimalarial Activity of some Conjugated Arylhydrazones: Ab Initio Calculation of Nuclear Quadrupole Coupling Constants (NQCC) [Volume 5, Issue 4, 2017, Pages 681-689]
NRTL Effect of Magnetic Field on the Liquid-liquid Equilibria of (Water + Acetic Acid + Organic Solvent) Ternary Systems [Volume 5, Issue 1, 2017, Pages 125-134]
Nucleophilicity N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels [Volume 5, Issue 4, 2017, Pages 819-830]

O

ONIOM and DFT Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer [Volume 5, Issue 2, 2017, Pages 239-251]
Organometallic compounds Geometric and Electronic Structures of Vanadium Sub-nano Clusters, Vn (n = 2-5), and their Adsorption Complexes with CO and O2 Ligands: A DFT-NBO Study [Volume 5, Issue 3, 2017, Pages 601-615]
Oximes The Length Dependent Activity of Oximes on Reactivation of Tabun Inhibited Acetylcholinesterase; A Theoretical Study [Volume 5, Issue 2, 2017, Pages 309-315]
Ozonation Kinetic Monte Carlo Simulation of Oxalic Acid Ozonationover Lanthanum-based Perovskitesas Catalysts [Volume 5, Issue 1, 2017, Pages 1-11]

P

Partial charge density Hydrogen Adsorption on (5,0) and (3,3) Na-decorated BNNTs [Volume 5, Issue 3, 2017, Pages 447-463]
Partitioning coefficient The Effect of pH on the Liquid-liquid Equilibrium for a System Containing Polyethylene Glycol Di-methyl Ether and Tri-potassium Citrate and its Application for Acetaminophen Separation [Volume 5, Issue 3, 2017, Pages 555-567]
Penicillin Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View [Volume 5, Issue 4, 2017, Pages 709-725]
Pitzer model Mean Activity Coefficients Measurements and Thermodynamic Modeling of the Ternary Mixed Electrolyte KCl + Lactose + Water System at T = 298.15 K [Volume 5, Issue 4, 2017, Pages 783-794]
Plasma Kinetic Model Study of Dry Reforming of Methane Using Cold Plasma [Volume 5, Issue 2, 2017, Pages 395-408]
Point of zero charge New Activated Carbon from Persian Mesquite Grain as an Excellent Adsorbent [Volume 5, Issue 1, 2017, Pages 81-98]
Polar An Improved Correlation for Second Virial Coefficients of Pure Fluids [Volume 5, Issue 1, 2017, Pages 69-79]
Polarization profile Density and Polarization Profiles of Dipolar Hard Ellipsoids Confined between Hard Walls: A Density Functional Theory Approach [Volume 5, Issue 1, 2017, Pages 153-166]
Poly ethylene glycol di-methyl ether The Effect of pH on the Liquid-liquid Equilibrium for a System Containing Polyethylene Glycol Di-methyl Ether and Tri-potassium Citrate and its Application for Acetaminophen Separation [Volume 5, Issue 3, 2017, Pages 555-567]
Polypyrrole Physical Chemistry Studies of Acid Dye Removal from Aqueous Media by Mesoporous Nano Composite: Adsorption Isotherm, Kinetic and Thermodynamic Studies [Volume 5, Issue 4, 2017, Pages 659-679]
Potentiometric method Mean Activity Coefficients Measurements and Thermodynamic Modeling of the Ternary Mixed Electrolyte KCl + Lactose + Water System at T = 298.15 K [Volume 5, Issue 4, 2017, Pages 783-794]
Promoter A Fugacity Approach for Prediction of Phase Equilibria of Methane Clathrate Hydrate in Structure H [Volume 5, Issue 3, 2017, Pages 465-481]
Protein-binding Study the Interaction of Ni Complex of Tetradentate Schiff Base Ligand with HEN Egg White Lysozyme [Volume 5, Issue 1, 2017, Pages 113-123]
Proton transfer Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer [Volume 5, Issue 2, 2017, Pages 239-251]
Pyrite sulphur removal Simultaneous Ash and Sulphur Removal from Bitumen Using Column Flotation Technique: Experiments, RSM Modeling and Optimization [Volume 5, Issue 1, 2017, Pages 195-204]

Q

QM calculation Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View [Volume 5, Issue 4, 2017, Pages 709-725]
QTAIM The Influence of Cation-π Interactions on the Strength and Nature of Intramolecular O...H Hydrogen Bond in Orthohydroxy Benzaldehyde Compound [Volume 5, Issue 1, 2017, Pages 57-68]
QTAIM A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives [Volume 5, Issue 4, 2017, Pages 737-754]
QTAIM DFT Studies and Topological Analyses of Electron Density on Acetophenone and Propiophenone Thiosemicarbazone Derivatives as Covalent Inhibitors of Falcipain-2, a Major Plasmodium Falciparum Cysteine Protease [Volume 5, Issue 4, 2017, Pages 795-817]
Quantum cascade lasers Modulation Response and Relative Intensity Noise Spectra in Quantum Cascade Lasers [Volume 5, Issue 2, 2017, Pages 377-394]
Quantum well lasers Modulation Response and Relative Intensity Noise Spectra in Quantum Cascade Lasers [Volume 5, Issue 2, 2017, Pages 377-394]

R

Rate constant Chemical Kinetics for Reaction of 5-Nitro-1H-benzo[d]imidazole to Produce 6-Nitro-1H-benzo[d]imidazole and Calculation of Heat Capacity of Activation [Volume 5, Issue 3, 2017, Pages 409-424]
Rate equation model Modulation Response and Relative Intensity Noise Spectra in Quantum Cascade Lasers [Volume 5, Issue 2, 2017, Pages 377-394]
ReaxFF force field Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF) [Volume 5, Issue 2, 2017, Pages 221-237]
Refractive index Measurement of Thermophysical Properties of Pure and Mixture of Alkanolamines from 288.15-323.15 K [Volume 5, Issue 2, 2017, Pages 269-279]
Refrigerant Empirical Correlations and an Artificial Neural Network Approach to Estimate Saturated Vapor Pressure of Refrigerants [Volume 5, Issue 2, 2017, Pages 281-292]
Relativistic corrections Variational Calculations for the Relativistic Interacting Fermion System at Finite Temperature: Application to Liquid 3He [Volume 5, Issue 1, 2017, Pages 99-112]
Response Surface The Application of Hybrid RSM/ANN Methodology of an Iron-based Catalyst Performance in Fischer-Tropsch Synthesis [Volume 5, Issue 3, 2017, Pages 585-600]
Response Surface Methodology Simultaneous Ash and Sulphur Removal from Bitumen Using Column Flotation Technique: Experiments, RSM Modeling and Optimization [Volume 5, Issue 1, 2017, Pages 195-204]

S

Salicylic Acid Molecular Dynamics Simulation and Free Energy Studies on the Interaction of Salicylic Acid with Human Serum Albumin (HSA) [Volume 5, Issue 3, 2017, Pages 483-496]
SBA-15 Physical Chemistry Studies of Acid Dye Removal from Aqueous Media by Mesoporous Nano Composite: Adsorption Isotherm, Kinetic and Thermodynamic Studies [Volume 5, Issue 4, 2017, Pages 659-679]
Scanning Electron Microscope Preparation and Characterization of a Novel Biodegradable Epoxy Resin Modified with Epoxidized Oleic Acid [Volume 5, Issue 4, 2017, Pages 629-641]
Second virial coefficients An Improved Correlation for Second Virial Coefficients of Pure Fluids [Volume 5, Issue 1, 2017, Pages 69-79]
Selective binding Selective Binding of Cyclic Nanopeptide with Halides and Ion Pairs; a DFT-D3 Study [Volume 5, Issue 3, 2017, Pages 425-437]
Selectivity modeling Two-level Full Factorial Design for Selectivity Modeling and Studying Simultaneous Effects of Temperature and Ethanol Concentration in Methanol Dehydration Reaction [Volume 5, Issue 1, 2017, Pages 41-56]
Silicalite-2 Coordination and Siting of Cu+ Ion Adsorbed into Silicalite-2 Porous Structure: A Density Functional Theory Study [Volume 5, Issue 1, 2017, Pages 135-152]
Simulation Surfactant Effects on Tautomeric and Microscopic Equilibria of Tryptophan: Experimental and Theoretical Studies [Volume 5, Issue 1, 2017, Pages 25-39]
Singlet-triplet energy gaps N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels [Volume 5, Issue 4, 2017, Pages 819-830]
Single-walled carbon nanotubes A First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery [Volume 5, Issue 2, 2017, Pages 367-375]
Solar light Sono-synthesis of Novel Magnetic Nanocomposite (Ba-α-Bi2O3-γ-Fe2O3) for the Solar Mineralization of Amoxicillin in an Aqueous Solution [Volume 5, Issue 2, 2017, Pages 253-268]
Solubility parameter Application of GMA Equation of State to Study Thermodynamic Properties of 2-Amino-2-methyl-1-propanol as an Efficient Absorbent for CO2 [Volume 5, Issue 2, 2017, Pages 317-328]
Stone-Wales defect Sensitivity of Perfect and Stone-Wales Defective BNNTs Toward NO Molecule: A DFT/M06-2X Approach [Volume 5, Issue 1, 2017, Pages 167-183]
Structure H A Fugacity Approach for Prediction of Phase Equilibria of Methane Clathrate Hydrate in Structure H [Volume 5, Issue 3, 2017, Pages 465-481]
Substituent effects N-Heterocyclic Plumbylenes (NHPbs) at Theoretical Levels [Volume 5, Issue 4, 2017, Pages 819-830]
Succinic anhydride Preparation and Characterization of a Novel Biodegradable Epoxy Resin Modified with Epoxidized Oleic Acid [Volume 5, Issue 4, 2017, Pages 629-641]
Superhydrophobic surface Enhanced Procedure for Fabrication of an Ultrahydrophobic Aluminum Alloy Surface using Fatty Acid Modifiers [Volume 5, Issue 2, 2017, Pages 339-357]
Surface analysis Two-level Full Factorial Design for Selectivity Modeling and Studying Simultaneous Effects of Temperature and Ethanol Concentration in Methanol Dehydration Reaction [Volume 5, Issue 1, 2017, Pages 41-56]
Surface coating Enhanced Procedure for Fabrication of an Ultrahydrophobic Aluminum Alloy Surface using Fatty Acid Modifiers [Volume 5, Issue 2, 2017, Pages 339-357]
Surface functional group New Activated Carbon from Persian Mesquite Grain as an Excellent Adsorbent [Volume 5, Issue 1, 2017, Pages 81-98]
Surface tension Surface Tension Prediction of n-Alkanes by a Modified Peng-Robinson Equation of State Using the Density Functional Theory [Volume 5, Issue 3, 2017, Pages 569-583]
Surfactant Surfactant Effects on Tautomeric and Microscopic Equilibria of Tryptophan: Experimental and Theoretical Studies [Volume 5, Issue 1, 2017, Pages 25-39]
Synthesis gas Kinetic Model Study of Dry Reforming of Methane Using Cold Plasma [Volume 5, Issue 2, 2017, Pages 395-408]

T

Tabun The Length Dependent Activity of Oximes on Reactivation of Tabun Inhibited Acetylcholinesterase; A Theoretical Study [Volume 5, Issue 2, 2017, Pages 309-315]
Tautomerism Chemical Kinetics for Reaction of 5-Nitro-1H-benzo[d]imidazole to Produce 6-Nitro-1H-benzo[d]imidazole and Calculation of Heat Capacity of Activation [Volume 5, Issue 3, 2017, Pages 409-424]
Temperature Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory [Volume 5, Issue 4, 2017, Pages 617-627]
Ternary systems Effect of Magnetic Field on the Liquid-liquid Equilibria of (Water + Acetic Acid + Organic Solvent) Ternary Systems [Volume 5, Issue 1, 2017, Pages 125-134]
Thermite reaction Molecular Dynamics Simulation of Al/NiO Thermite Reaction Using Reactive Force Field (ReaxFF) [Volume 5, Issue 2, 2017, Pages 221-237]
Thermodynamic Spectroscopic, Thermodynamic and Molecular Docking Studies on Interaction of Toxic Azo Dye with Bovine Serum Albumin [Volume 5, Issue 3, 2017, Pages 541-554]
Thermodynamic functions Adsorption Properties of Folic Acid onto Functionalized Carbon Nanotubes: Isotherms and Thermodynamics Studies [Volume 5, Issue 3, 2017, Pages 519-529]
Thermodynamic functions Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View [Volume 5, Issue 4, 2017, Pages 709-725]
Thermodynamic model A Fugacity Approach for Prediction of Phase Equilibria of Methane Clathrate Hydrate in Structure H [Volume 5, Issue 3, 2017, Pages 465-481]
Thermodynamic properties Variational Calculations for the Relativistic Interacting Fermion System at Finite Temperature: Application to Liquid 3He [Volume 5, Issue 1, 2017, Pages 99-112]
Thermodynamic properties Modeling the Thermodynamic Properties of Solutions Containing Polymer and Electrolyte with New Local Composition Model [Volume 5, Issue 3, 2017, Pages 505-518]
Thermodynamic properties Mean Activity Coefficients Measurements and Thermodynamic Modeling of the Ternary Mixed Electrolyte KCl + Lactose + Water System at T = 298.15 K [Volume 5, Issue 4, 2017, Pages 783-794]
Thin films The Effect of Substrate on Structural and Electrical Properties of Cu3N Thin Film by DC Reactive Magnetron Sputtering [Volume 5, Issue 3, 2017, Pages 497-504]
TNRF-mNRTL model Modeling the Thermodynamic Properties of Solutions Containing Polymer and Electrolyte with New Local Composition Model [Volume 5, Issue 3, 2017, Pages 505-518]
TNT Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory [Volume 5, Issue 4, 2017, Pages 617-627]
Toxic Azo dye Spectroscopic, Thermodynamic and Molecular Docking Studies on Interaction of Toxic Azo Dye with Bovine Serum Albumin [Volume 5, Issue 3, 2017, Pages 541-554]
Transesterification Kinetic Monte Carlo Study of Biodiesel Production through Transesteriﬁcation of Brassica Carinata Oil [Volume 5, Issue 2, 2017, Pages 329-338]
Transition metal clusters Geometric and Electronic Structures of Vanadium Sub-nano Clusters, Vn (n = 2-5), and their Adsorption Complexes with CO and O2 Ligands: A DFT-NBO Study [Volume 5, Issue 3, 2017, Pages 601-615]
Tri-potassium citrate The Effect of pH on the Liquid-liquid Equilibrium for a System Containing Polyethylene Glycol Di-methyl Ether and Tri-potassium Citrate and its Application for Acetaminophen Separation [Volume 5, Issue 3, 2017, Pages 555-567]
Tunneling effect Chemical Kinetics for Reaction of 5-Nitro-1H-benzo[d]imidazole to Produce 6-Nitro-1H-benzo[d]imidazole and Calculation of Heat Capacity of Activation [Volume 5, Issue 3, 2017, Pages 409-424]
Two-level factorial experiment Two-level Full Factorial Design for Selectivity Modeling and Studying Simultaneous Effects of Temperature and Ethanol Concentration in Methanol Dehydration Reaction [Volume 5, Issue 1, 2017, Pages 41-56]

U

Ultrasound Sono-synthesis of Novel Magnetic Nanocomposite (Ba-α-Bi2O3-γ-Fe2O3) for the Solar Mineralization of Amoxicillin in an Aqueous Solution [Volume 5, Issue 2, 2017, Pages 253-268]

V

Vic-dioxime complexes A Density Functional Theory Investigation of d8 Transition Metal(II) (Ni, Pd, Pt) Chloride Complexes of Some Vic-dioximes Derivatives [Volume 5, Issue 4, 2017, Pages 737-754]
Viscosity Measurement of Selected Thermophysical and Viscosity of Binary Mixtures of Nitromethane with 2-Propanol, 2-Butanol and 2-Pentanol [Volume 5, Issue 1, 2017, Pages 13-24]
Viscosity Measurement of Thermophysical Properties of Pure and Mixture of Alkanolamines from 288.15-323.15 K [Volume 5, Issue 2, 2017, Pages 269-279]

X

X-ray diffraction The Effect of Substrate on Structural and Electrical Properties of Cu3N Thin Film by DC Reactive Magnetron Sputtering [Volume 5, Issue 3, 2017, Pages 497-504]
X-ray photoelectron spectroscopy New Activated Carbon from Persian Mesquite Grain as an Excellent Adsorbent [Volume 5, Issue 1, 2017, Pages 81-98]

Keyword Index

A

B

C

D

E

F

G

H

I

K

L

M

N

O

P

Q

R

S

T

U

V

X