Physical Chemistry Research

A

Absorption Estimation of Solubility of BTEX, Light Hydrocarbons and Sour Gases in Triethylene Glycol Using the SAFT Equation of State [Volume 8, Issue 2, 2020, Pages 251-266]
Acacia melanoxylon Biosynthesis of Silver Nanoparticles Using Leaves of Acacia Melanoxylon and their Application as Dopamine and Hydrogen Peroxide Sensors [Volume 8, Issue 1, 2020, Pages 1-18]
Acetonitrile Estimating the Acoustical Parameters and Molecular Interactions of n-Butylammonium perchlorate in Mixed Organic Solvents in the Temperature Range 298-328 K [Volume 8, Issue 4, 2020, Pages 737-753]
Acoustic Impedance Estimating the Acoustical Parameters and Molecular Interactions of n-Butylammonium perchlorate in Mixed Organic Solvents in the Temperature Range 298-328 K [Volume 8, Issue 4, 2020, Pages 737-753]
Adsorption Preparation of Phosphorus Doped Graphitic Carbon Nitride Using a Simple Method and Its Application for Removing Methylene Blue [Volume 8, Issue 1, 2020, Pages 31-44]
Adsorption Removal of Azo Dye Calcon Using Polyaniline Films Electrodeposited on SnO2 Substrate [Volume 8, Issue 1, 2020, Pages 111-124]
Adsorption Adsorption and Removal Characterization of Nitrobenzene by Graphene Oxide Coated by Polythiophene Nanoparticles [Volume 8, Issue 2, 2020, Pages 225-240]
Adsorption Kinetic, Isotherm and Mechanism Investigations of the Removal of Basic Violet 3 from Water by Raw Spent Coffee Grounds [Volume 8, Issue 3, 2020, Pages 569-584]
Adsorption capacity Modification of PVC with 1-Vinylimidazole for CO2/CH4 Separation: Sorption, Permeation and DFT Studies [Volume 8, Issue 4, 2020, Pages 689-703]
Adsorption Isotherm Experimental and Theoretical Investigation of Corrosion Inhibitive Potentials of (E)-4-hydroxy-3-[(2,4,6-tribromophenyl)diazenyl]benzaldehyde on Mild Steel in Acidic Media [Volume 8, Issue 3, 2020, Pages 399-416]
Adsorption mechanism Adsorption of Different Dyes from Aqueous Solutions Using Organo-clay Compposites [Volume 8, Issue 4, 2020, Pages 767-787]
Advanced oxidation Optimization and Modeling of Complete Removal of N-Compounds from Oil Cut Using Response Surface Methodology (RSM) by CuAlO2/ZSM-12&35 as a New Photocatalyst [Volume 8, Issue 4, 2020, Pages 585-608]
Aggregation Investigation of Physicochemical Properties of Aggregated Models of [MIM+]2[C(CN)3-]2 Ionic Liquid: A Theoretical Study [Volume 8, Issue 2, 2020, Pages 343-354]
Al12N12 TD-DFT, NBO, AIM, RDG and Thermodynamic Studies of Interactions of 5-Fluorouracil Drug with Pristine and P-doped Al12N12 Nanocage [Volume 8, Issue 3, 2020, Pages 511-527]
Alanine A DFT Study on Adsorption of Alanine on Pristine, Functionalized and Boron and/or Nitrogen Doped Functionalized C60 Fullerenes [Volume 8, Issue 4, 2020, Pages 657-669]
Anatase A Novel Poly(vinyl alcohol) Post-precipitation Template Synthesis and Property Tuning of Photoactive Mesoporous Nano-TiO2 [Volume 8, Issue 2, 2020, Pages 281-295]
Anionic Adsorption of Different Dyes from Aqueous Solutions Using Organo-clay Compposites [Volume 8, Issue 4, 2020, Pages 767-787]
Aqueous solutions Prediction of DES’ Vapor Pressure Using a New Corresponding State Model [Volume 8, Issue 3, 2020, Pages 471-496]
Arrhenius-type equation Viscosity-Temperature Stability, Chemical Characterization, and Fatty Acid Profiles of some Brands of Refined Vegetable Oil [Volume 8, Issue 3, 2020, Pages 417-427]
Arsenite Functionalized Single-atom Thickness Boron Nitride Membrane for Separation of Arsenite Ion from Water: A Molecular Dynamics Simulation Study [Volume 8, Issue 3, 2020, Pages 543-556]
Artificial Neural Network QSAR Study of New Compounds Based on 1,2,4-Triazole as Potential Anticancer Agents [Volume 8, Issue 1, 2020, Pages 125-137]
Azo dye Removal of Azo Dye Calcon Using Polyaniline Films Electrodeposited on SnO2 Substrate [Volume 8, Issue 1, 2020, Pages 111-124]

B

B3LYP Experimental and Computational Investigations on the Molecular Structure, Vibrational Spectra, Electronic Properties, FMO and MEP Analyses of 4,6-Bis(4-Fluorophenyl)-5,6-dihydropyrimidin-2(1H)-one: A DFT Insight [Volume 8, Issue 4, 2020, Pages 671-687]
Bingham relation Estimation of Viscosities and Their Deviations in Organic Liquid Mixtures at 303.15 K-A Comparative Study [Volume 8, Issue 2, 2020, Pages 365-372]
Biodegradation Optimization of Biodegradation of Long Chain n-Alkanes by Rhodococcus sp. Moj-3449 Using Response Surface Methodology [Volume 8, Issue 1, 2020, Pages 45-59]
Bioremediation Optimization of Biodegradation of Long Chain n-Alkanes by Rhodococcus sp. Moj-3449 Using Response Surface Methodology [Volume 8, Issue 1, 2020, Pages 45-59]
Boron nitride nanosheet Functionalized Single-atom Thickness Boron Nitride Membrane for Separation of Arsenite Ion from Water: A Molecular Dynamics Simulation Study [Volume 8, Issue 3, 2020, Pages 543-556]
BTEX Estimation of Solubility of BTEX, Light Hydrocarbons and Sour Gases in Triethylene Glycol Using the SAFT Equation of State [Volume 8, Issue 2, 2020, Pages 251-266]

C

C60 fullerene A DFT Study on Adsorption of Alanine on Pristine, Functionalized and Boron and/or Nitrogen Doped Functionalized C60 Fullerenes [Volume 8, Issue 4, 2020, Pages 657-669]
Calcon Removal of Azo Dye Calcon Using Polyaniline Films Electrodeposited on SnO2 Substrate [Volume 8, Issue 1, 2020, Pages 111-124]
Carbamate Spectroscopic and DFT Investigations on Some New Aryl (trichloroacetyl)carbamate Derivatives [Volume 8, Issue 4, 2020, Pages 705-718]
Carbazole Optimization and Modeling of Complete Removal of N-Compounds from Oil Cut Using Response Surface Methodology (RSM) by CuAlO2/ZSM-12&35 as a New Photocatalyst [Volume 8, Issue 4, 2020, Pages 585-608]
Carborane First-order Nonlinear Optical Response of C2Bn-2H n-1X (n = 14-17; X = H, Li, Na, K, F, Cl, Br) Carboranes: Insights from DFT and TD-DFT Calculations [Volume 8, Issue 3, 2020, Pages 529-542]
Cationic Adsorption of Different Dyes from Aqueous Solutions Using Organo-clay Compposites [Volume 8, Issue 4, 2020, Pages 767-787]
Cationic dye Kinetic, Isotherm and Mechanism Investigations of the Removal of Basic Violet 3 from Water by Raw Spent Coffee Grounds [Volume 8, Issue 3, 2020, Pages 569-584]
Cd2+Adsorption Response Surface Methodology (RSM) for Statistical Optimization of Cd2+ Removal Using Modified Zn2Al-layer Double Hydroxide by Quinoline Yellow [Volume 8, Issue 2, 2020, Pages 313-341]
Cohesion factor New Generalization of Cohesion Factor Model for Polar Compounds: Peng-Robinson Equation of State [Volume 8, Issue 2, 2020, Pages 355-364]
CO hydrogenation Catalytic Behavior of Co/Al2O3 Nanocatalyst under External Magnetic Field [Volume 8, Issue 4, 2020, Pages 645-656]
Conversion Nickel Hydrogenation Composite Catalysts Modified by Zirconium in Competitive Benzene Hydrogenation: Effect of Modifiers [Volume 8, Issue 2, 2020, Pages 203-213]
Correlation A New Simple Model to Calculate the Heat Capacity of Pure Ionic Liquids [Volume 8, Issue 1, 2020, Pages 139-154]
Corresponding state models Prediction of DES’ Vapor Pressure Using a New Corresponding State Model [Volume 8, Issue 3, 2020, Pages 471-496]
Crude oil degradation Optimization of Biodegradation of Long Chain n-Alkanes by Rhodococcus sp. Moj-3449 Using Response Surface Methodology [Volume 8, Issue 1, 2020, Pages 45-59]
Cyclic Voltammetry Biosynthesis of Silver Nanoparticles Using Leaves of Acacia Melanoxylon and their Application as Dopamine and Hydrogen Peroxide Sensors [Volume 8, Issue 1, 2020, Pages 1-18]
Cyclooxygenase-2 Inhibition of Cyclooxygenase-2 and Thymidylate Synthase by Dietary Sphingomyelins: Insights from DFT and Molecular Docking Studies [Volume 8, Issue 2, 2020, Pages 297-311]

D

Debye temperature Computational Study of Debye Temperature for Liquid Mixtures-Thermal Energy Variations [Volume 8, Issue 1, 2020, Pages 167-173]
Deep eutectic solvents Prediction of DES’ Vapor Pressure Using a New Corresponding State Model [Volume 8, Issue 3, 2020, Pages 471-496]
Density functional theory Experimental and Theoretical Investigation of Corrosion Inhibitive Potentials of (E)-4-hydroxy-3-[(2,4,6-tribromophenyl)diazenyl]benzaldehyde on Mild Steel in Acidic Media [Volume 8, Issue 3, 2020, Pages 399-416]
Density functional theory TD-DFT, NBO, AIM, RDG and Thermodynamic Studies of Interactions of 5-Fluorouracil Drug with Pristine and P-doped Al12N12 Nanocage [Volume 8, Issue 3, 2020, Pages 511-527]
Density functional theory Spectroscopic and DFT Investigations on Some New Aryl (trichloroacetyl)carbamate Derivatives [Volume 8, Issue 4, 2020, Pages 705-718]
Deviation Computational Study of Debye Temperature for Liquid Mixtures-Thermal Energy Variations [Volume 8, Issue 1, 2020, Pages 167-173]
Deviation Estimation of Viscosities and Their Deviations in Organic Liquid Mixtures at 303.15 K-A Comparative Study [Volume 8, Issue 2, 2020, Pages 365-372]
DFT Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators: A Density Functional Study [Volume 8, Issue 1, 2020, Pages 91-110]
DFT Inhibition of Cyclooxygenase-2 and Thymidylate Synthase by Dietary Sphingomyelins: Insights from DFT and Molecular Docking Studies [Volume 8, Issue 2, 2020, Pages 297-311]
DFT Modification of PVC with 1-Vinylimidazole for CO2/CH4 Separation: Sorption, Permeation and DFT Studies [Volume 8, Issue 4, 2020, Pages 689-703]
DFT calculations First-order Nonlinear Optical Response of C2Bn-2H n-1X (n = 14-17; X = H, Li, Na, K, F, Cl, Br) Carboranes: Insights from DFT and TD-DFT Calculations [Volume 8, Issue 3, 2020, Pages 529-542]
DFT-M06/6-31++G** Computational Study of the Precursor Spectroelectrochemistry of Guanine [Volume 8, Issue 4, 2020, Pages 719-735]
Dimethylsulfoxide Estimating the Acoustical Parameters and Molecular Interactions of n-Butylammonium perchlorate in Mixed Organic Solvents in the Temperature Range 298-328 K [Volume 8, Issue 4, 2020, Pages 737-753]
DMPC Molecular Insight into the Mutual Interactions of Two Transmembrane Domains of Human Glycine Receptor (TM23-GlyR), with the Lipid Bilayers [Volume 8, Issue 3, 2020, Pages 373-397]
DMTAP Molecular Insight into the Mutual Interactions of Two Transmembrane Domains of Human Glycine Receptor (TM23-GlyR), with the Lipid Bilayers [Volume 8, Issue 3, 2020, Pages 373-397]
Dopamine Biosynthesis of Silver Nanoparticles Using Leaves of Acacia Melanoxylon and their Application as Dopamine and Hydrogen Peroxide Sensors [Volume 8, Issue 1, 2020, Pages 1-18]
Doped functionalized C60 fullerenes A DFT Study on Adsorption of Alanine on Pristine, Functionalized and Boron and/or Nitrogen Doped Functionalized C60 Fullerenes [Volume 8, Issue 4, 2020, Pages 657-669]
DPPC Molecular Insight into the Mutual Interactions of Two Transmembrane Domains of Human Glycine Receptor (TM23-GlyR), with the Lipid Bilayers [Volume 8, Issue 3, 2020, Pages 373-397]

E

Electrodeposition Removal of Azo Dye Calcon Using Polyaniline Films Electrodeposited on SnO2 Substrate [Volume 8, Issue 1, 2020, Pages 111-124]
Elman-ANN QSAR Study of Arylpyridone Oxime Based on the SVM and Elman Algorithms [Volume 8, Issue 2, 2020, Pages 215-223]
Enzymatic potency Silver Nanoparticle Trypsin Corona Formation and the Impacts on Enzymatic Potency [Volume 8, Issue 2, 2020, Pages 241-250]
Equation of state Estimation of Solubility of BTEX, Light Hydrocarbons and Sour Gases in Triethylene Glycol Using the SAFT Equation of State [Volume 8, Issue 2, 2020, Pages 251-266]
Equation of state Prediction of DES’ Vapor Pressure Using a New Corresponding State Model [Volume 8, Issue 3, 2020, Pages 471-496]
Ethylene carbonate Conductometric and Refractometric Studies of 1-Propyl-3-methylimidazolium Bromide Ionic Liquid in Water + Ethylene Carbonate Mixtures at T = (298.2, 308.2 and 318.2) K [Volume 8, Issue 3, 2020, Pages 429-455]
Experimental viscosity Estimation of Viscosities and Their Deviations in Organic Liquid Mixtures at 303.15 K-A Comparative Study [Volume 8, Issue 2, 2020, Pages 365-372]
Eyring-type equation Viscosity-Temperature Stability, Chemical Characterization, and Fatty Acid Profiles of some Brands of Refined Vegetable Oil [Volume 8, Issue 3, 2020, Pages 417-427]

F

First hyperpolarizability First-order Nonlinear Optical Response of C2Bn-2H n-1X (n = 14-17; X = H, Li, Na, K, F, Cl, Br) Carboranes: Insights from DFT and TD-DFT Calculations [Volume 8, Issue 3, 2020, Pages 529-542]
Fixed-bed Reactor Catalytic Behavior of Co/Al2O3 Nanocatalyst under External Magnetic Field [Volume 8, Issue 4, 2020, Pages 645-656]
Flame synthesis A Reactive Molecular Dynamics Simulation of the Flame Synthesis of Silica Nanoparticles [Volume 8, Issue 4, 2020, Pages 629-644]
Fluorescence Computational Study of the Precursor Spectroelectrochemistry of Guanine [Volume 8, Issue 4, 2020, Pages 719-735]
FT-IR Experimental and Computational Investigations on the Molecular Structure, Vibrational Spectra, Electronic Properties, FMO and MEP Analyses of 4,6-Bis(4-Fluorophenyl)-5,6-dihydropyrimidin-2(1H)-one: A DFT Insight [Volume 8, Issue 4, 2020, Pages 671-687]
Fuel oxygenates Optimization and Modeling of Complete Removal of N-Compounds from Oil Cut Using Response Surface Methodology (RSM) by CuAlO2/ZSM-12&35 as a New Photocatalyst [Volume 8, Issue 4, 2020, Pages 585-608]
Functionalized C60 fullerenes A DFT Study on Adsorption of Alanine on Pristine, Functionalized and Boron and/or Nitrogen Doped Functionalized C60 Fullerenes [Volume 8, Issue 4, 2020, Pages 657-669]
Functionalized membrane Functionalized Single-atom Thickness Boron Nitride Membrane for Separation of Arsenite Ion from Water: A Molecular Dynamics Simulation Study [Volume 8, Issue 3, 2020, Pages 543-556]
Fuoss Onsager equation Conductometric and Refractometric Studies of 1-Propyl-3-methylimidazolium Bromide Ionic Liquid in Water + Ethylene Carbonate Mixtures at T = (298.2, 308.2 and 318.2) K [Volume 8, Issue 3, 2020, Pages 429-455]

G

Gambrill relation Estimation of Viscosities and Their Deviations in Organic Liquid Mixtures at 303.15 K-A Comparative Study [Volume 8, Issue 2, 2020, Pages 365-372]
Gaussian Experimental and Computational Investigations on the Molecular Structure, Vibrational Spectra, Electronic Properties, FMO and MEP Analyses of 4,6-Bis(4-Fluorophenyl)-5,6-dihydropyrimidin-2(1H)-one: A DFT Insight [Volume 8, Issue 4, 2020, Pages 671-687]
Glycin receptor Molecular Insight into the Mutual Interactions of Two Transmembrane Domains of Human Glycine Receptor (TM23-GlyR), with the Lipid Bilayers [Volume 8, Issue 3, 2020, Pages 373-397]
Gold Nanoparticles Selective Oxidation of Alkenes by Dioxygen Using Modified Gold Nanoclusters [Volume 8, Issue 3, 2020, Pages 557-568]
Guanine Computational Study of the Precursor Spectroelectrochemistry of Guanine [Volume 8, Issue 4, 2020, Pages 719-735]

H

Heat Capacity A New Simple Model to Calculate the Heat Capacity of Pure Ionic Liquids [Volume 8, Issue 1, 2020, Pages 139-154]
HER2 drug design Molecular Docking-based Virtual Screening, Molecular Dynamics and Atoms in Molecules (AIM) Studies to Identify Potential Inhibitor against the Extracellular Region of Human Epidermal Receptor 2 [Volume 8, Issue 1, 2020, Pages 61-90]
Host-guest inclusion Theoretical Investigation of the Complexation Reaction of Procaine-hydrochloride by β-cyclodextrin [Volume 8, Issue 1, 2020, Pages 155-165]
HPLC method Liquid-Liquid Equilibrium Data of the Ternary Mixture of (Water + Phosphoric Acid + Heptyl Acetate) at 298.2 K and ≈ 102 kPa [Volume 8, Issue 3, 2020, Pages 497-509]
Human Serum Albumin Silver Nanoparticle Trypsin Corona Formation and the Impacts on Enzymatic Potency [Volume 8, Issue 2, 2020, Pages 241-250]
Hydrogenation Nickel Hydrogenation Composite Catalysts Modified by Zirconium in Competitive Benzene Hydrogenation: Effect of Modifiers [Volume 8, Issue 2, 2020, Pages 203-213]
Hydrogen peroxide Biosynthesis of Silver Nanoparticles Using Leaves of Acacia Melanoxylon and their Application as Dopamine and Hydrogen Peroxide Sensors [Volume 8, Issue 1, 2020, Pages 1-18]

I

Ideal mixture relation Computational Study of Debye Temperature for Liquid Mixtures-Thermal Energy Variations [Volume 8, Issue 1, 2020, Pages 167-173]
Imidazole Quantum Chemical and Molecular Docking Studies of Imidazole and Its Derivatives as the Active Antifungal Components against C. Albicans [Volume 8, Issue 3, 2020, Pages 457-469]
Impregnation Nickel Hydrogenation Composite Catalysts Modified by Zirconium in Competitive Benzene Hydrogenation: Effect of Modifiers [Volume 8, Issue 2, 2020, Pages 203-213]
Inorganic/organic hybrid materials Adsorption of Different Dyes from Aqueous Solutions Using Organo-clay Compposites [Volume 8, Issue 4, 2020, Pages 767-787]
Interaction energy Investigation of Physicochemical Properties of Aggregated Models of [MIM+]2[C(CN)3-]2 Ionic Liquid: A Theoretical Study [Volume 8, Issue 2, 2020, Pages 343-354]
Intersystem crossing Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method [Volume 8, Issue 4, 2020, Pages 609-627]
Ionic Liquid A New Simple Model to Calculate the Heat Capacity of Pure Ionic Liquids [Volume 8, Issue 1, 2020, Pages 139-154]
IR and raman spectra Computational Study of the Precursor Spectroelectrochemistry of Guanine [Volume 8, Issue 4, 2020, Pages 719-735]
Isentropic compressibility Estimating the Acoustical Parameters and Molecular Interactions of n-Butylammonium perchlorate in Mixed Organic Solvents in the Temperature Range 298-328 K [Volume 8, Issue 4, 2020, Pages 737-753]
Isotherm Preparation of Phosphorus Doped Graphitic Carbon Nitride Using a Simple Method and Its Application for Removing Methylene Blue [Volume 8, Issue 1, 2020, Pages 31-44]

L

Layered double hydroxide Response Surface Methodology (RSM) for Statistical Optimization of Cd2+ Removal Using Modified Zn2Al-layer Double Hydroxide by Quinoline Yellow [Volume 8, Issue 2, 2020, Pages 313-341]
Lipid-protein interactions Molecular Insight into the Mutual Interactions of Two Transmembrane Domains of Human Glycine Receptor (TM23-GlyR), with the Lipid Bilayers [Volume 8, Issue 3, 2020, Pages 373-397]
Liquid-liquid equilibria Liquid-Liquid Equilibrium Data of the Ternary Mixture of (Water + Phosphoric Acid + Heptyl Acetate) at 298.2 K and ≈ 102 kPa [Volume 8, Issue 3, 2020, Pages 497-509]
Liquid-liquid equilibrium Separation of Acetic Acid from Water Using Organic Solvents: Liquid-Liquid Equilibrium Thermodynamic Investigation [Volume 8, Issue 2, 2020, Pages 267-280]
Long chain n-alkanes Optimization of Biodegradation of Long Chain n-Alkanes by Rhodococcus sp. Moj-3449 Using Response Surface Methodology [Volume 8, Issue 1, 2020, Pages 45-59]
LS-SVM QSAR Study of Arylpyridone Oxime Based on the SVM and Elman Algorithms [Volume 8, Issue 2, 2020, Pages 215-223]

M

Magnetic field effect Catalytic Behavior of Co/Al2O3 Nanocatalyst under External Magnetic Field [Volume 8, Issue 4, 2020, Pages 645-656]
MCM-41 Synthesis of CuO/MCM-41 Photocatalyst Nanocomposite, Mechanistic Study and Optimization of Quinoline Oxidative Degradation without Auxiliary Oxidant Using Response Surface Methodology [Volume 8, Issue 1, 2020, Pages 175-202]
Mesitylene Computational Study of Debye Temperature for Liquid Mixtures-Thermal Energy Variations [Volume 8, Issue 1, 2020, Pages 167-173]
Mesoporous A Novel Poly(vinyl alcohol) Post-precipitation Template Synthesis and Property Tuning of Photoactive Mesoporous Nano-TiO2 [Volume 8, Issue 2, 2020, Pages 281-295]
Metal chelators Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators: A Density Functional Study [Volume 8, Issue 1, 2020, Pages 91-110]
Methylene blue Preparation of Phosphorus Doped Graphitic Carbon Nitride Using a Simple Method and Its Application for Removing Methylene Blue [Volume 8, Issue 1, 2020, Pages 31-44]
Molecular docking Molecular Docking-based Virtual Screening, Molecular Dynamics and Atoms in Molecules (AIM) Studies to Identify Potential Inhibitor against the Extracellular Region of Human Epidermal Receptor 2 [Volume 8, Issue 1, 2020, Pages 61-90]
Molecular docking Quantum Chemical and Molecular Docking Studies of Imidazole and Its Derivatives as the Active Antifungal Components against C. Albicans [Volume 8, Issue 3, 2020, Pages 457-469]
Molecular Dynamics Molecular Docking-based Virtual Screening, Molecular Dynamics and Atoms in Molecules (AIM) Studies to Identify Potential Inhibitor against the Extracellular Region of Human Epidermal Receptor 2 [Volume 8, Issue 1, 2020, Pages 61-90]
Molecular Dynamics Simulation Molecular Insight into the Mutual Interactions of Two Transmembrane Domains of Human Glycine Receptor (TM23-GlyR), with the Lipid Bilayers [Volume 8, Issue 3, 2020, Pages 373-397]
Molecular Dynamics Simulation Functionalized Single-atom Thickness Boron Nitride Membrane for Separation of Arsenite Ion from Water: A Molecular Dynamics Simulation Study [Volume 8, Issue 3, 2020, Pages 543-556]
Molecular electronegativity distance vector QSAR Study of Arylpyridone Oxime Based on the SVM and Elman Algorithms [Volume 8, Issue 2, 2020, Pages 215-223]
Molecular oxygen Selective Oxidation of Alkenes by Dioxygen Using Modified Gold Nanoclusters [Volume 8, Issue 3, 2020, Pages 557-568]
Multiple linear regression QSAR Study of New Compounds Based on 1,2,4-Triazole as Potential Anticancer Agents [Volume 8, Issue 1, 2020, Pages 125-137]

N

Nano-slit confinement Ejection Time of a Semi-Flexible Polymer from Strong Confinement inside a Nano-slit [Volume 8, Issue 4, 2020, Pages 755-765]
NBO Theoretical Investigation of the Complexation Reaction of Procaine-hydrochloride by β-cyclodextrin [Volume 8, Issue 1, 2020, Pages 155-165]
NIST A New Simple Model to Calculate the Heat Capacity of Pure Ionic Liquids [Volume 8, Issue 1, 2020, Pages 139-154]
Nitrobenzene Adsorption and Removal Characterization of Nitrobenzene by Graphene Oxide Coated by Polythiophene Nanoparticles [Volume 8, Issue 2, 2020, Pages 225-240]
Nonlinear optical (NLO) First-order Nonlinear Optical Response of C2Bn-2H n-1X (n = 14-17; X = H, Li, Na, K, F, Cl, Br) Carboranes: Insights from DFT and TD-DFT Calculations [Volume 8, Issue 3, 2020, Pages 529-542]
Non-linear regression QSAR Study of New Compounds Based on 1,2,4-Triazole as Potential Anticancer Agents [Volume 8, Issue 1, 2020, Pages 125-137]
NRTL model Separation of Acetic Acid from Water Using Organic Solvents: Liquid-Liquid Equilibrium Thermodynamic Investigation [Volume 8, Issue 2, 2020, Pages 267-280]
Nucleation A Reactive Molecular Dynamics Simulation of the Flame Synthesis of Silica Nanoparticles [Volume 8, Issue 4, 2020, Pages 629-644]

O

Odijk regime Ejection Time of a Semi-Flexible Polymer from Strong Confinement inside a Nano-slit [Volume 8, Issue 4, 2020, Pages 755-765]
Organic liquid mixtures Estimation of Viscosities and Their Deviations in Organic Liquid Mixtures at 303.15 K-A Comparative Study [Volume 8, Issue 2, 2020, Pages 365-372]

P

P-doped TD-DFT, NBO, AIM, RDG and Thermodynamic Studies of Interactions of 5-Fluorouracil Drug with Pristine and P-doped Al12N12 Nanocage [Volume 8, Issue 3, 2020, Pages 511-527]
P-doped graphitic carbon nitride Preparation of Phosphorus Doped Graphitic Carbon Nitride Using a Simple Method and Its Application for Removing Methylene Blue [Volume 8, Issue 1, 2020, Pages 31-44]
Permeation Modification of PVC with 1-Vinylimidazole for CO2/CH4 Separation: Sorption, Permeation and DFT Studies [Volume 8, Issue 4, 2020, Pages 689-703]
Phosphoric acid Liquid-Liquid Equilibrium Data of the Ternary Mixture of (Water + Phosphoric Acid + Heptyl Acetate) at 298.2 K and ≈ 102 kPa [Volume 8, Issue 3, 2020, Pages 497-509]
Photocatalysis A Novel Poly(vinyl alcohol) Post-precipitation Template Synthesis and Property Tuning of Photoactive Mesoporous Nano-TiO2 [Volume 8, Issue 2, 2020, Pages 281-295]
Photocatalyst nanocomposite Synthesis of CuO/MCM-41 Photocatalyst Nanocomposite, Mechanistic Study and Optimization of Quinoline Oxidative Degradation without Auxiliary Oxidant Using Response Surface Methodology [Volume 8, Issue 1, 2020, Pages 175-202]
Plait point Liquid-Liquid Equilibrium Data of the Ternary Mixture of (Water + Phosphoric Acid + Heptyl Acetate) at 298.2 K and ≈ 102 kPa [Volume 8, Issue 3, 2020, Pages 497-509]
PM3 Theoretical Investigation of the Complexation Reaction of Procaine-hydrochloride by β-cyclodextrin [Volume 8, Issue 1, 2020, Pages 155-165]
Polyaniline (PA) Removal of Azo Dye Calcon Using Polyaniline Films Electrodeposited on SnO2 Substrate [Volume 8, Issue 1, 2020, Pages 111-124]
Polythiophene Adsorption and Removal Characterization of Nitrobenzene by Graphene Oxide Coated by Polythiophene Nanoparticles [Volume 8, Issue 2, 2020, Pages 225-240]
Precipitation A Novel Poly(vinyl alcohol) Post-precipitation Template Synthesis and Property Tuning of Photoactive Mesoporous Nano-TiO2 [Volume 8, Issue 2, 2020, Pages 281-295]
PR EoS New Generalization of Cohesion Factor Model for Polar Compounds: Peng-Robinson Equation of State [Volume 8, Issue 2, 2020, Pages 355-364]
Procaine Theoretical Investigation of the Complexation Reaction of Procaine-hydrochloride by β-cyclodextrin [Volume 8, Issue 1, 2020, Pages 155-165]
Protein corona Silver Nanoparticle Trypsin Corona Formation and the Impacts on Enzymatic Potency [Volume 8, Issue 2, 2020, Pages 241-250]
Pure compounds Prediction of DES’ Vapor Pressure Using a New Corresponding State Model [Volume 8, Issue 3, 2020, Pages 471-496]
PVC Modification of PVC with 1-Vinylimidazole for CO2/CH4 Separation: Sorption, Permeation and DFT Studies [Volume 8, Issue 4, 2020, Pages 689-703]

Q

QSAR QSAR Study of New Compounds Based on 1,2,4-Triazole as Potential Anticancer Agents [Volume 8, Issue 1, 2020, Pages 125-137]
QSAR QSAR Study of Arylpyridone Oxime Based on the SVM and Elman Algorithms [Volume 8, Issue 2, 2020, Pages 215-223]
QTAIM Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators: A Density Functional Study [Volume 8, Issue 1, 2020, Pages 91-110]
Quantum chemical calculations Experimental and Computational Investigations on the Molecular Structure, Vibrational Spectra, Electronic Properties, FMO and MEP Analyses of 4,6-Bis(4-Fluorophenyl)-5,6-dihydropyrimidin-2(1H)-one: A DFT Insight [Volume 8, Issue 4, 2020, Pages 671-687]
Quantum theory of atoms in molecules Molecular Docking-based Virtual Screening, Molecular Dynamics and Atoms in Molecules (AIM) Studies to Identify Potential Inhibitor against the Extracellular Region of Human Epidermal Receptor 2 [Volume 8, Issue 1, 2020, Pages 61-90]
Quinoline yellow Response Surface Methodology (RSM) for Statistical Optimization of Cd2+ Removal Using Modified Zn2Al-layer Double Hydroxide by Quinoline Yellow [Volume 8, Issue 2, 2020, Pages 313-341]

R

Radical cation Computational Study of the Precursor Spectroelectrochemistry of Guanine [Volume 8, Issue 4, 2020, Pages 719-735]
RDG TD-DFT, NBO, AIM, RDG and Thermodynamic Studies of Interactions of 5-Fluorouracil Drug with Pristine and P-doped Al12N12 Nanocage [Volume 8, Issue 3, 2020, Pages 511-527]
Reactive molecular dynamics simulation A Reactive Molecular Dynamics Simulation of the Flame Synthesis of Silica Nanoparticles [Volume 8, Issue 4, 2020, Pages 629-644]
Reduced dipole New Generalization of Cohesion Factor Model for Polar Compounds: Peng-Robinson Equation of State [Volume 8, Issue 2, 2020, Pages 355-364]
Refractive index Conductometric and Refractometric Studies of 1-Propyl-3-methylimidazolium Bromide Ionic Liquid in Water + Ethylene Carbonate Mixtures at T = (298.2, 308.2 and 318.2) K [Volume 8, Issue 3, 2020, Pages 429-455]
Response Surface Methodology Optimization of Biodegradation of Long Chain n-Alkanes by Rhodococcus sp. Moj-3449 Using Response Surface Methodology [Volume 8, Issue 1, 2020, Pages 45-59]
Response Surface Methodology Synthesis of CuO/MCM-41 Photocatalyst Nanocomposite, Mechanistic Study and Optimization of Quinoline Oxidative Degradation without Auxiliary Oxidant Using Response Surface Methodology [Volume 8, Issue 1, 2020, Pages 175-202]
Response Surface Methodology Response Surface Methodology (RSM) for Statistical Optimization of Cd2+ Removal Using Modified Zn2Al-layer Double Hydroxide by Quinoline Yellow [Volume 8, Issue 2, 2020, Pages 313-341]
Rhenium(I) complexes Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method [Volume 8, Issue 4, 2020, Pages 609-627]

S

SAFT EoSmodel Estimation of Solubility of BTEX, Light Hydrocarbons and Sour Gases in Triethylene Glycol Using the SAFT Equation of State [Volume 8, Issue 2, 2020, Pages 251-266]
Scanning electron microscopy Experimental and Theoretical Investigation of Corrosion Inhibitive Potentials of (E)-4-hydroxy-3-[(2,4,6-tribromophenyl)diazenyl]benzaldehyde on Mild Steel in Acidic Media [Volume 8, Issue 3, 2020, Pages 399-416]
Selectivity Nickel Hydrogenation Composite Catalysts Modified by Zirconium in Competitive Benzene Hydrogenation: Effect of Modifiers [Volume 8, Issue 2, 2020, Pages 203-213]
Semi-flexible polymer Ejection Time of a Semi-Flexible Polymer from Strong Confinement inside a Nano-slit [Volume 8, Issue 4, 2020, Pages 755-765]
Silica Nanoparticle A Reactive Molecular Dynamics Simulation of the Flame Synthesis of Silica Nanoparticles [Volume 8, Issue 4, 2020, Pages 629-644]
Silver nanoparticles Biosynthesis of Silver Nanoparticles Using Leaves of Acacia Melanoxylon and their Application as Dopamine and Hydrogen Peroxide Sensors [Volume 8, Issue 1, 2020, Pages 1-18]
Silver nanoparticles Silver Nanoparticle Trypsin Corona Formation and the Impacts on Enzymatic Potency [Volume 8, Issue 2, 2020, Pages 241-250]
Solubility Estimation of Solubility of BTEX, Light Hydrocarbons and Sour Gases in Triethylene Glycol Using the SAFT Equation of State [Volume 8, Issue 2, 2020, Pages 251-266]
Solvent effect Investigation of Physicochemical Properties of Aggregated Models of [MIM+]2[C(CN)3-]2 Ionic Liquid: A Theoretical Study [Volume 8, Issue 2, 2020, Pages 343-354]
Spectroelectrochemistry Computational Study of the Precursor Spectroelectrochemistry of Guanine [Volume 8, Issue 4, 2020, Pages 719-735]
Spent coffee grounds Kinetic, Isotherm and Mechanism Investigations of the Removal of Basic Violet 3 from Water by Raw Spent Coffee Grounds [Volume 8, Issue 3, 2020, Pages 569-584]
Sphingomyelin derivatives Inhibition of Cyclooxygenase-2 and Thymidylate Synthase by Dietary Sphingomyelins: Insights from DFT and Molecular Docking Studies [Volume 8, Issue 2, 2020, Pages 297-311]
Spin-orbit coupling Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method [Volume 8, Issue 4, 2020, Pages 609-627]
Stability Nickel Hydrogenation Composite Catalysts Modified by Zirconium in Competitive Benzene Hydrogenation: Effect of Modifiers [Volume 8, Issue 2, 2020, Pages 203-213]
Strong confinement Ejection Time of a Semi-Flexible Polymer from Strong Confinement inside a Nano-slit [Volume 8, Issue 4, 2020, Pages 755-765]
Surface morphology Experimental and Theoretical Investigation of Corrosion Inhibitive Potentials of (E)-4-hydroxy-3-[(2,4,6-tribromophenyl)diazenyl]benzaldehyde on Mild Steel in Acidic Media [Volume 8, Issue 3, 2020, Pages 399-416]

T

TD-DFT method Ultrafast Luminescence Decay in Rhenium(I) Complexes with Imidazo[4,5-f]-1,10-Phenanthroline Ligands: TDDFT Method [Volume 8, Issue 4, 2020, Pages 609-627]
Template A Novel Poly(vinyl alcohol) Post-precipitation Template Synthesis and Property Tuning of Photoactive Mesoporous Nano-TiO2 [Volume 8, Issue 2, 2020, Pages 281-295]
Ternary system Separation of Acetic Acid from Water Using Organic Solvents: Liquid-Liquid Equilibrium Thermodynamic Investigation [Volume 8, Issue 2, 2020, Pages 267-280]
Thermal behavior Computational Study of Debye Temperature for Liquid Mixtures-Thermal Energy Variations [Volume 8, Issue 1, 2020, Pages 167-173]
Thermodynamic model Liquid-Liquid Equilibrium Data of the Ternary Mixture of (Water + Phosphoric Acid + Heptyl Acetate) at 298.2 K and ≈ 102 kPa [Volume 8, Issue 3, 2020, Pages 497-509]
TiO2 A Novel Poly(vinyl alcohol) Post-precipitation Template Synthesis and Property Tuning of Photoactive Mesoporous Nano-TiO2 [Volume 8, Issue 2, 2020, Pages 281-295]
Toxic Metals Pharmaceutical Nickel(II) Chelation Properties of 3-Hydroxyflaven, Deferiprone and Maltol Metal Chelators: A Density Functional Study [Volume 8, Issue 1, 2020, Pages 91-110]
Trichloroacetyl isocyanate Spectroscopic and DFT Investigations on Some New Aryl (trichloroacetyl)carbamate Derivatives [Volume 8, Issue 4, 2020, Pages 705-718]
Triethylene Glycol Estimation of Solubility of BTEX, Light Hydrocarbons and Sour Gases in Triethylene Glycol Using the SAFT Equation of State [Volume 8, Issue 2, 2020, Pages 251-266]
Trypsin Silver Nanoparticle Trypsin Corona Formation and the Impacts on Enzymatic Potency [Volume 8, Issue 2, 2020, Pages 241-250]

U

UNIQUAC model Separation of Acetic Acid from Water Using Organic Solvents: Liquid-Liquid Equilibrium Thermodynamic Investigation [Volume 8, Issue 2, 2020, Pages 267-280]
UV-Vis Computational Study of the Precursor Spectroelectrochemistry of Guanine [Volume 8, Issue 4, 2020, Pages 719-735]

V

Vat dyes Adsorption of Different Dyes from Aqueous Solutions Using Organo-clay Compposites [Volume 8, Issue 4, 2020, Pages 767-787]
Vinylimidazole Modification of PVC with 1-Vinylimidazole for CO2/CH4 Separation: Sorption, Permeation and DFT Studies [Volume 8, Issue 4, 2020, Pages 689-703]
Viscosity Viscosity-Temperature Stability, Chemical Characterization, and Fatty Acid Profiles of some Brands of Refined Vegetable Oil [Volume 8, Issue 3, 2020, Pages 417-427]

W

Walden product Conductometric and Refractometric Studies of 1-Propyl-3-methylimidazolium Bromide Ionic Liquid in Water + Ethylene Carbonate Mixtures at T = (298.2, 308.2 and 318.2) K [Volume 8, Issue 3, 2020, Pages 429-455]

Z

ZSM-12&35 Optimization and Modeling of Complete Removal of N-Compounds from Oil Cut Using Response Surface Methodology (RSM) by CuAlO2/ZSM-12&35 as a New Photocatalyst [Volume 8, Issue 4, 2020, Pages 585-608]

Keyword Index

A

B

C

D

E

F

G

H

I

L

M

N

O

P

Q

R

S

T

U

V

W

Z