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]
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