- Keyword Index

A

Acenaphthylene Theoretical study on the kinetics and mechanism of the atmospheric oxidation of acenaphthylene initiated by hydroxyl radical. Hydrogen Abstraction pathway [Volume 10, Issue 33, 2021, Pages 11-1]
Activated Carbon Investigation of the adsorption of copper (II) (soluble in water) on activated carbon produced from PET outflow bottles [Volume 8, Issue 25, 2018, Pages 27-42]
Activated Carbon The production of activated carbon from polyethyleneterephthalate (PET ) bottle waste and its use to absorbtion iron (III) from water [Volume 13, Issue 41, 2023, Pages 56-40]
Active Rice bran Removal trace CrO42- using funcationalization nano magnetic active Rice bran by Chitosan and determination using UV- Vis spectrometry [Volume 7, Issue 23, 2017, Pages 67-79]
Adsorption Investigation of the adsorption of copper (II) (soluble in water) on activated carbon produced from PET outflow bottles [Volume 8, Issue 25, 2018, Pages 27-42]
Adsorption Investigating Levodopa Adsorption on the Surface of Graphene and Carbon Nanocone by Density Functional Theory [Volume 9, Issue 30, 2019, Pages 1-20]
Adsorption Quetiapine Adsorption on the Surface of Fullerene (C20): A Thermodynamic Study [Volume 8, Issue 28, 2018, Pages 1-12]
Adsorption A Theoretical Study on Three Tautomeric Forms of Lenalidomide with Density Functional Theory [Volume 8, Issue 28, 2018, Pages 23-31]
Adsorption A Computational Study on Tetranitrocarbazole Interaction with Boron Nitride Nanocage (B12N12) [Volume 9, Issue 32, 2019, Pages 11-1]
Aerosol Synthesis of aerosol spray pyrolysis based on CZTS nanostructures for photovoltaic applications [Volume 10, Issue 34, 2021, Pages 65-57]
Aflatoxins Non-destructive spectroscopic methods in the identification and quantitative measurement of various mycotoxins in pistachios [Volume 11, Issue 35, 2021, Pages 22-1]
Ag Nanoparticles One-Pot Synthesis of Some Heterocyclic Organic Compounds by Magnetic Nanoparticles and its Application in Electrosynthesis of Silver Nanoparticles [Volume 12, Issue 38, 2022, Pages 26-15]
AIM Quantum chemical study of hydrogen bonded homodimers of NH2NW (W=O, S, Se) [Volume 9, Issue 31, 2019, Pages 69-85]
Alkoxymethyl morpholines Application of genetic algorithm-Multiple linear regression for prediction of dopamine receptor 4 (D4R) antagonists of alkoxymethyl morpholines [Volume 12, Issue 38, 2022, Pages 37-27]
Alkyne Review of the Mechanism of Acetyll amine N-Oxide Catalyzed by Carbon Gold (I) from a DFT Perspective [Volume 10, Issue 33, 2021, Pages 41-30]
Amido alkyl Naphthol Synthesis of amidoalkyl naphthols in solvent-free conditions using iron oxide, zinc oxide and copper oxide green nanocatalysts [Volume 12, Issue 40, 2022, Pages 16-1]
Amine N-Oxide Review of the Mechanism of Acetyll amine N-Oxide Catalyzed by Carbon Gold (I) from a DFT Perspective [Volume 10, Issue 33, 2021, Pages 41-30]
Amino-functionalized carbon nanotubes Solid Phase Extraction of Fluoxetine in water Samples by Carbon Nanotubes modified and its determination with Ultraviolet-Visible Spectrometry in Biological Samples [Volume 8, Issue 28, 2018, Pages 45-56]
Amlodipine solid phase extraction Preconcentration of Amlodipine using Fe3O4@MWCNT- chitosan compositeand determinated by UV-Visb in biologycal samples [Volume 9, Issue 30, 2019, Pages 45-33]
Amlodipine solid phase extraction Dispersive solid-phase extraction for preconcentration of Amlodipine in aqueous samples using Fe3O4@MWCNT- β cyclodextrin composite [Volume 11, Issue 35, 2021, Pages 55-43]
Ammoides Atlantica Prediction of Retention Index of Ammoides Atlantica Compounds Using Quantitative Structure-Retention Relationship Study (QSRR) [Volume 10, Issue 34, 2021, Pages 48-37]
Aniline derivatives Application of multivariate linear regression and artificial neural networks to predict the antimicrobial activity of some anilide derivatives by quantitative structure-activity relationship (QSAR) method [Volume 11, Issue 35, 2021, Pages 82-70]
Anion-Cation Interaction Study of hydrogen bond between the anion and cation in the methyl ethyl imidazolium bis (tri fluoro methylsulfonylmethane) amide ionic liquid using density functional theory (DFT) [Volume 7, Issue 22, 2017, Pages 1-18]
Anthranilic acid Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives [Volume 7, Issue 23, 2017, Pages 53-66]
Artemisia annua Solvent-Free Microwave Extraction of Essential oil of Artemisia annua [Volume 11, Issue 36, 2021, Pages 38-29]
Artificial Neural Network Modeling and quantitative structure-property relationship studying to predict the half-life of polychlorinated biphenyls using multivariate linear regression and artificial neural networks [Volume 10, Issue 33, 2021, Pages 63-49]
Artificial Neural Network Application of multivariate linear regression and artificial neural networks to predict the antimicrobial activity of some anilide derivatives by quantitative structure-activity relationship (QSAR) method [Volume 11, Issue 35, 2021, Pages 82-70]
Artificial Neural Network Modeling and quantitative structure-activity study of some carboxylate derivatives as anticancer drugs using multivariate linear regression and artificial neural networks [Volume 12, Issue 38, 2022, Pages 68-55]
Artificial Neural Networks The application of multiple linear regression and artificial neural networks to study the quantitative structure-activity relationship of a group of chemokine derivatives [Volume 12, Issue 40, 2022, Pages 91-74]
Atoms in molecule theory Intramolecular Hydrogen Bonding of (E)-N'-(n-Fluoro-2-hydroxybenzylidene) Nicotinohydrazide: A DFT study [Volume 7, Issue 23, 2017, Pages 11-19]
Azacitidine The DFT studies on molecular configurations of Azacitidine [Volume 9, Issue 30, 2019, Pages 72-80]
Azo color The use of DFT computational method to study the effect of physical factors on the pH range of color change of Azo indicator: Methyl red and Methyl Orange [Volume 11, Issue 35, 2021, Pages 69-56]

B

Band Structure Si Adsorption on the borne phosphide honey-combe structure [Volume 13, Issue 41, 2023, Pages 14-1]
Barbituric acid Structural study of a new copper complex using experimental method and quantum calculations and its application in the synthesis of pyranopyrimidines as catalyst [Volume 11, Issue 37, 2021, Pages 36-24]
Bicyclogermacrene Chemical composition of the essential oil obtained from leaf and flower of Ferula persica Willd.var. Persica By using spectroscopic manner GC and GC-MS [Volume 9, Issue 31, 2019, Pages 55-67]
Bilirubin Energetic and electronic properties of bilirubin photoisomerization products using density functional theory [Volume 12, Issue 39, 2022, Pages 50-39]
Binding Energy Theoretical investigations on the interactions of some drug fragments with guanine and adenine nucleic acid: DFT method, AIM analysis and NBO calculations [Volume 7, Issue 23, 2017, Pages 33-51]
Biosensor effect of G-quadruplex on aromaticity of phenanthroline based ligands: mlecular dynamics simulation and density functional theory methods [Volume 12, Issue 39, 2022, Pages 38-29]
Biosensor Studying the π-π interaction between single-stranded oligonucleotides and single-walled carbon nanotubes by molecular dynamics simulation and density functional theory [Volume 13, Issue 42, 2023, Pages 37-28]
Bis(3-amino-1-phenyl-2-buten-1-onato)nickel(II) Synthesis, Structure and vibrational assignment of bis(3-amino-1- phenyl-2-buten-1-onato) nickel(II) [Volume 9, Issue 31, 2019, Pages 1-15]
Boiss Nepeta macrosiphon Quantitative Structure-Retention Relationship (QSRR) Covats Index of Boiss Nepeta macrosiphon [Volume 11, Issue 36, 2021, Pages 51-39]
Border orbitals Effects of pivalate ligand substitutions on the electronic properties of chromium-wheels host complexes; A molecular modelling study. [Volume 10, Issue 33, 2021, Pages 29-12]
Borne Phosphide Si Adsorption on the borne phosphide honey-combe structure [Volume 13, Issue 41, 2023, Pages 14-1]
Boron nitride nanocage (B12N12) A Computational Study on Tetranitrocarbazole Interaction with Boron Nitride Nanocage (B12N12) [Volume 9, Issue 32, 2019, Pages 11-1]

C

C58BN heterofullerene A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT [Volume 9, Issue 32, 2019, Pages 23-12]
Carbon Review of the Mechanism of Acetyll amine N-Oxide Catalyzed by Carbon Gold (I) from a DFT Perspective [Volume 10, Issue 33, 2021, Pages 41-30]
Carbon nanocone Investigating Levodopa Adsorption on the Surface of Graphene and Carbon Nanocone by Density Functional Theory [Volume 9, Issue 30, 2019, Pages 1-20]
Caryophyllene and Spathulenol Chemical composition of the essential oil of Hymenocrater bituminosus by using spectroscopic manner GC and GC/MS [Volume 12, Issue 39, 2022, Pages 79-67]
Catalytic Reaction Review of the Mechanism of Acetyll amine N-Oxide Catalyzed by Carbon Gold (I) from a DFT Perspective [Volume 10, Issue 33, 2021, Pages 41-30]
Charge transfer The electronic and molecular structures of some new Cu(II) complexes with tripodal amine ligands: DFT studies [Volume 9, Issue 29, 2019, Pages 1-15]
Chemometrics Review on mycotoxins determination by infrared spectroscopy and chemometrics in Food stuff [Volume 9, Issue 32, 2019, Pages 42-24]
Chlorambucil The Study of absorption of drug anticancer Chlorambucil on Graphene: A DFT Study [Volume 8, Issue 25, 2018, Pages 73-85]
Ciprofloxacin Extraction of drugs in water Samples by Carbon Nanotubes modified and Measurement with Ultraviolet-Visible Spectrometry [Volume 8, Issue 26, 2018, Pages 39-48]
CO2 Synthesis 3a, 4-dihydronaphtho [2, 3-c] furan-1(3H)-one in the presence of CO2 and NiCo2O4 Nano catalyst [Volume 13, Issue 42, 2023, Pages 13-1]
Cobalt catalyst, Cubic crystalline phase, Hexagonal crystalline phase, Adsorption, DFT A Study of the adsorption of CO on cobalt nanostructures: Cubic and hexagonal crystalline phases [Volume 8, Issue 26, 2018, Pages 77-85]
Co (II) Preconcentration of trace Co (II) in water samples using modified Multiwall nano tube carbon [Volume 11, Issue 36, 2021, Pages 28-15]
Concerted Reaction Cu (I)-Catalyzed C-C and C-N Coupling Reactions from a Theoretical Point of View [Volume 9, Issue 32, 2019, Pages 59-43]
Configuration The DFT studies on molecular configurations of Azacitidine [Volume 9, Issue 30, 2019, Pages 72-80]
Cope-type hydroamination Theoretical Study on the Kinetics and Thermodynamics of the Tandem Cope-Type Hydroamination and [2,3]- Meisenheimer Rearrangement Sequence [Volume 12, Issue 38, 2022, Pages 54-46]
Copper complex Structural study of a new copper complex using experimental method and quantum calculations and its application in the synthesis of pyranopyrimidines as catalyst [Volume 11, Issue 37, 2021, Pages 36-24]
Copper complexes The electronic and molecular structures of some new Cu(II) complexes with tripodal amine ligands: DFT studies [Volume 9, Issue 29, 2019, Pages 1-15]
Cortius rearrangement Theoretical investigation of Curtius rearrangement of oxalyl di azide molecule using quantum calculations in gas phase and solution [Volume 11, Issue 35, 2021, Pages 42-31]
Crossover temperature Theoretical Study on the Kinetics and Thermodynamics of the Tandem Cope-Type Hydroamination and [2,3]- Meisenheimer Rearrangement Sequence [Volume 12, Issue 38, 2022, Pages 54-46]
Cu (II) Dispersive Solid phase exteraction of trace Cu (II) in water samples using modified Nano Geraphene Oxide and determination by FAAS [Volume 12, Issue 39, 2022, Pages 15-1]
Cu(II) Solid phase exteraction of trace Cu(II) in Islamshar waste water samples using modified Multiwall nano tube carbon [Volume 9, Issue 29, 2019, Pages 73-86]
CZTS Synthesis of aerosol spray pyrolysis based on CZTS nanostructures for photovoltaic applications [Volume 10, Issue 34, 2021, Pages 65-57]
CZTS Fabrication of solar cells based on CZTSSe films with optimized chemical composition [Volume 11, Issue 35, 2021, Pages 30-23]

D

Density functional theory (DFT) QSAR Study of New Biphenylic Derivatives as CB2 Receptor Ligands by Quantum Chemical Descriptors [Volume 7, Issue 22, 2017, Pages 57-65]
Density functional theory (DFT) Theoretical and experimental tautomerism study of para-Trifluorobenzoylacetone halogen derivatives using DFT and vibrational spectroscopy [Volume 9, Issue 29, 2019, Pages 53-71]
Density function theory Investigation of C-O tautomerism in a derivative of Flucytosine: A DFT study [Volume 7, Issue 22, 2017, Pages 43-55]
Density function theory The Study of absorption of drug anticancer Chlorambucil on Graphene: A DFT Study [Volume 8, Issue 25, 2018, Pages 73-85]
Density function theory Computational study of the effect of tin oxide nanoparticles on the thermodynamic properties of Mephedrone [Volume 9, Issue 30, 2019, Pages 60-71]
Density of state The Study of absorption of drug anticancer Chlorambucil on Graphene: A DFT Study [Volume 8, Issue 25, 2018, Pages 73-85]
Density of state plot Energetic and electronic properties of bilirubin photoisomerization products using density functional theory [Volume 12, Issue 39, 2022, Pages 50-39]
Density of states A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT [Volume 9, Issue 32, 2019, Pages 23-12]
Deprotonation Cu (I)-Catalyzed C-C and C-N Coupling Reactions from a Theoretical Point of View [Volume 9, Issue 32, 2019, Pages 59-43]
DFT Tautomerization and Intramolecular Hydrogen bond Strength of para Chlorine-Benzoylacetone by Quantum Computation and Spectrometry Results [Volume 7, Issue 22, 2017, Pages 27-34]
DFT Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations [Volume 7, Issue 23, 2017, Pages 1-10]
DFT A tautomerism in 2-amino-7H-purine-6-thiol: Theoretical study using implicit/explicit salvation models [Volume 7, Issue 21, 2017, Pages 41-52]
DFT The electronic and molecular structures of some new Cu(II) complexes with tripodal amine ligands: DFT studies [Volume 9, Issue 29, 2019, Pages 1-15]
DFT Conformational analysis of For-L-Ser-L-Ala-NH2 protected dipeptide using quantum calculations: A DFT study [Volume 9, Issue 31, 2019, Pages 17-29]
DFT Effects of pivalate ligand substitutions on the electronic properties of chromium-wheels host complexes; A molecular modelling study. [Volume 10, Issue 33, 2021, Pages 29-12]
DFT Structural study of a new copper complex using experimental method and quantum calculations and its application in the synthesis of pyranopyrimidines as catalyst [Volume 11, Issue 37, 2021, Pages 36-24]
DFT DFT investigation of chitosan nanoparticle as hydroxyurea nanocarrier [Volume 11, Issue 37, 2021, Pages 57-46]
DFT Theoretical investigation of β-turn structures of serine-alanine protected dipeptide using quantum calculations [Volume 11, Issue 36, 2021, Pages 77-63]
DFT On the F2@C60 complex from the perspective of DFT Energy Partitioning Schemes [Volume 12, Issue 38, 2022, Pages 14-1]
DFT Si Adsorption on the borne phosphide honey-combe structure [Volume 13, Issue 41, 2023, Pages 14-1]
Diazepam drug Study of exteraction of trace diazepam in water samples using Modified NanoTube carboxyl as sorbent [Volume 12, Issue 40, 2022, Pages 59-46]
Dillapiole Chemical composition essential oil obtained from Fruit and stem of Drema ammoniacum D. Don. By spectroscopic manner GC and GC-MS [Volume 8, Issue 25, 2018, Pages 43-55]
Dimroth Theoretical Study of Some Imidazo[1,2-a]Pyrimidines: Structural Optimization, Mechanism and Spectroscopy [Volume 10, Issue 34, 2021, Pages 26-12]
Dipeptide model Theoretical investigation of β-turn structures of serine-alanine protected dipeptide using quantum calculations [Volume 11, Issue 36, 2021, Pages 77-63]
Dopamine Investigating the effect of external electric field on the neurotransmitters acetylcholine, dopamine, GABA, glutamate and serotonin using density functional theory method [Volume 13, Issue 41, 2023, Pages 72-57]
DoS Effects of pivalate ligand substitutions on the electronic properties of chromium-wheels host complexes; A molecular modelling study. [Volume 10, Issue 33, 2021, Pages 29-12]
Doxycycline Formation of Doxycycline-Palladium Complex: Determination of Thermodynamic Parameters Using the KINFIT Program and determine of drug [Volume 8, Issue 26, 2018, Pages 67-75]
Drema ammoniacum Chemical composition essential oil obtained from Fruit and stem of Drema ammoniacum D. Don. By spectroscopic manner GC and GC-MS [Volume 8, Issue 25, 2018, Pages 43-55]
Drug delivery DFT-based study on Melphalan absorption on defective graphene-doped Si, Al and p [Volume 8, Issue 26, 2018, Pages 29-38]
Drug delivery The Study of absorption of drug anticancer Chlorambucil on Graphene: A DFT Study [Volume 8, Issue 25, 2018, Pages 73-85]
Drug delivery Studying the π-π interaction between single-stranded oligonucleotides and single-walled carbon nanotubes by molecular dynamics simulation and density functional theory [Volume 13, Issue 42, 2023, Pages 37-28]
Drug resistance Modeling and quantitative structure-activity study of some carboxylate derivatives as anticancer drugs using multivariate linear regression and artificial neural networks [Volume 12, Issue 38, 2022, Pages 68-55]

E

Eco-Friendly Synthesis of amidoalkyl naphthols in solvent-free conditions using iron oxide, zinc oxide and copper oxide green nanocatalysts [Volume 12, Issue 40, 2022, Pages 16-1]
EDA Quantum chemical study of hydrogen bonded homodimers of NH2NW (W=O, S, Se) [Volume 9, Issue 31, 2019, Pages 69-85]
Elder pine tree Identification and Comparison of the Extractives Chemical Compounds in Leaves of Planted Eldar Pine and Plane Tree by GC-MS Methods [Volume 10, Issue 34, 2021, Pages 36-27]
Electrosynthesis One-Pot Synthesis of Some Heterocyclic Organic Compounds by Magnetic Nanoparticles and its Application in Electrosynthesis of Silver Nanoparticles [Volume 12, Issue 38, 2022, Pages 26-15]
Energy partitioning scheme On the F2@C60 complex from the perspective of DFT Energy Partitioning Schemes [Volume 12, Issue 38, 2022, Pages 14-1]
Essential oil Chemical composition of the essential oil obtained from leaf and flower of Ferula persica Willd.var. Persica By using spectroscopic manner GC and GC-MS [Volume 9, Issue 31, 2019, Pages 55-67]
Essential oil Use of spectroscopic manner GC and GC/MS for chemical composition of the essential oil pulicaria gnaphalodes (Vent) BOISS. From Iran [Volume 8, Issue 28, 2018, Pages 33-43]
Essential oil Isolation and Identification of Essential Oils of Prangos latiloba Korov Plant by Gas Chromatography- Mass Spectrometry [Volume 10, Issue 34, 2021, Pages 56-49]
Essential oil Chemical composition of the essential oil obtained with hydrodistillation and head space solid phase micro extraction of the Prangos uloptera DC. From IRAN by spectroscopic manner GC AND GC/MS [Volume 11, Issue 37, 2021, Pages 23-11]
Essential oil Chemical composition of the essential oil of Hymenocrater bituminosus by using spectroscopic manner GC and GC/MS [Volume 12, Issue 39, 2022, Pages 79-67]
Essential Oil Chemical composition essential oil obtained from Fruit and stem of Drema ammoniacum D. Don. By spectroscopic manner GC and GC-MS [Volume 8, Issue 25, 2018, Pages 43-55]
Essential oils Solvent-Free Microwave Extraction of Essential oil of Artemisia annua [Volume 11, Issue 36, 2021, Pages 38-29]
Essential oils Solvent-Free Microwave Extraction of essential oil of two artemisia ( A. spicigera و A. chamaemelifolia ) species from north of Iran [Volume 12, Issue 40, 2022, Pages 30-17]
Explicit and implicit solvation models A tautomerism in 2-amino-7H-purine-6-thiol: Theoretical study using implicit/explicit salvation models [Volume 7, Issue 21, 2017, Pages 41-52]
Extraction Removal of lead (II) using modified octadecyl silica nanomagnetic disks with dioctyl phthalate by atomic absorption spectroscopy [Volume 10, Issue 33, 2021, Pages 48-42]

F

F2@C60 On the F2@C60 complex from the perspective of DFT Energy Partitioning Schemes [Volume 12, Issue 38, 2022, Pages 14-1]
Fe3O4@MWCNT-chitosan Preconcentration of Amlodipine using Fe3O4@MWCNT- chitosan compositeand determinated by UV-Visb in biologycal samples [Volume 9, Issue 30, 2019, Pages 45-33]
Fe3O4@MWCNT-β cyclodextrin Dispersive solid-phase extraction for preconcentration of Amlodipine in aqueous samples using Fe3O4@MWCNT- β cyclodextrin composite [Volume 11, Issue 35, 2021, Pages 55-43]
Fe(III) The production of activated carbon from polyethyleneterephthalate (PET ) bottle waste and its use to absorbtion iron (III) from water [Volume 13, Issue 41, 2023, Pages 56-40]
Firefly Algorithm Quantitative structure–activity relationship study for predicting activity of some medicine compounds by firefly algorithm [Volume 8, Issue 26, 2018, Pages 49-65]
Fischer–Tropsch synthesis A Study of the adsorption of CO on cobalt nanostructures: Cubic and hexagonal crystalline phases [Volume 8, Issue 26, 2018, Pages 77-85]
Flame atomic absorption spectrometry (FAAS) Preconcentration of trace Co (II) in water samples using modified Multiwall nano tube carbon [Volume 11, Issue 36, 2021, Pages 28-15]
Flame atomic absorption spectrometry (FAAS) Dispersive Solid phase exteraction of trace Cu (II) in water samples using modified Nano Geraphene Oxide and determination by FAAS [Volume 12, Issue 39, 2022, Pages 15-1]
Flame atomic absorption spectrometry(FAAS) Solid phase exteraction of trace Cu(II) in Islamshar waste water samples using modified Multiwall nano tube carbon [Volume 9, Issue 29, 2019, Pages 73-86]
Flourocytosine Investigation of C-O tautomerism in a derivative of Flucytosine: A DFT study [Volume 7, Issue 22, 2017, Pages 43-55]
Food Products Non-destructive spectroscopic methods in the identification and quantitative measurement of various mycotoxins in pistachios [Volume 11, Issue 35, 2021, Pages 22-1]
For-Ser-Ala-NH2 Conformational analysis of For-L-Ser-L-Ala-NH2 protected dipeptide using quantum calculations: A DFT study [Volume 9, Issue 31, 2019, Pages 17-29]
Franck-Condon factors Calculation of radiative transition parameters for the band system of B^3 ∏_g-A^3 ∑_u^+ of N_2 molecule and 〖A^2∏〗_u-X^2 ∑_g^+ , B^2 ∑_u^+- X^2 ∑_g^+ , and B^3 ∏_g-A^3 ∑_u^+ systems of N_2^+ molecular ion using empirical potential energy functions [Volume 8, Issue 26, 2018, Pages 1-28]
Fullerene (C20) Quetiapine Adsorption on the Surface of Fullerene (C20): A Thermodynamic Study [Volume 8, Issue 28, 2018, Pages 1-12]
Fumarate reductase Simulation of the interaction of the enzyme Fumarate reductase with Nizatidine and comparison with the inhibitory effect some Yarrow compounds of the plant to enhance the effects of Metronidazole on Helicobacter pylori in Insilico [Volume 8, Issue 28, 2018, Pages 13-22]
Functionalized Solid phase exteraction of trace Cu(II) in Islamshar waste water samples using modified Multiwall nano tube carbon [Volume 9, Issue 29, 2019, Pages 73-86]
Functionalized Preconcentration of trace Co (II) in water samples using modified Multiwall nano tube carbon [Volume 11, Issue 36, 2021, Pages 28-15]
Functionalized Dispersive Solid phase exteraction of trace Cu (II) in water samples using modified Nano Geraphene Oxide and determination by FAAS [Volume 12, Issue 39, 2022, Pages 15-1]
Functionalized Multi Wall Carbon NanoTube carboxyl(MWCNT-COOH) Study of exteraction of trace diazepam in water samples using Modified NanoTube carboxyl as sorbent [Volume 12, Issue 40, 2022, Pages 59-46]

G

Gallium Phosphide Investigation of Phononic and thermal properties of Gallium Phosphide in two Zincblend and hexagonal phases [Volume 12, Issue 38, 2022, Pages 45-38]
Gas Chromatography-Mass Spectrometry Isolation and Identification of Essential Oils of Prangos latiloba Korov Plant by Gas Chromatography- Mass Spectrometry [Volume 10, Issue 34, 2021, Pages 56-49]
GC/MS Solvent-Free Microwave Extraction of Essential oil of Artemisia annua [Volume 11, Issue 36, 2021, Pages 38-29]
GC/MS Solvent-Free Microwave Extraction of essential oil of two artemisia ( A. spicigera و A. chamaemelifolia ) species from north of Iran [Volume 12, Issue 40, 2022, Pages 30-17]
Genetic Algorithm Modeling and quantitative structure-retention relationship (QSRR) studying of the constituents of Citrus. sinensis CV. Thamson extracted by gas chromatography-mass spectrometry using genetic algorithm-multiple linear regression [Volume 10, Issue 33, 2021, Pages 76-64]
Genetic Algorithm Prediction of Retention Index of Ammoides Atlantica Compounds Using Quantitative Structure-Retention Relationship Study (QSRR) [Volume 10, Issue 34, 2021, Pages 48-37]
Genetic Algorithm Steps, calculations and results of studies of theoretical predictions of quantitative structure retention relationship (QSRR) of Pittosporum undulatum essential oil [Volume 13, Issue 41, 2023, Pages 109-73]
Gold Complexes Review of the Mechanism of Acetyll amine N-Oxide Catalyzed by Carbon Gold (I) from a DFT Perspective [Volume 10, Issue 33, 2021, Pages 41-30]
Graphene DFT-based study on Melphalan absorption on defective graphene-doped Si, Al and p [Volume 8, Issue 26, 2018, Pages 29-38]
Graphene The Study of absorption of drug anticancer Chlorambucil on Graphene: A DFT Study [Volume 8, Issue 25, 2018, Pages 73-85]
Graphene Investigating Levodopa Adsorption on the Surface of Graphene and Carbon Nanocone by Density Functional Theory [Volume 9, Issue 30, 2019, Pages 1-20]
Graphene Nanosheet Theoretical study of the doping effects of iron and titanium atoms on the adsorption behavior of carbon nanosheet [Volume 11, Issue 37, 2021, Pages 10-1]
Graphene oxide Preconcentration of trace amounts of lorazepam in aqueous samples by functionalizing graphene oxide with 2-aminopyridine [Volume 13, Issue 42, 2023, Pages 27-14]
Green synthesis Green Synthesis of iron nanoparticles using peppermint extract and spectroscopic application in characterization and evaluation of its antioxidant properties [Volume 11, Issue 37, 2021, Pages 45-37]
Green synthesis Synthesis of a new and recyclable Ce2Sn2O7 metal nanocatalyst for the three-component and efficient reaction (biginlli) of the 3,4-dihydropyrimidine (2H)one model [Volume 12, Issue 40, 2022, Pages 73-60]
Grphene like Si Adsorption on the borne phosphide honey-combe structure [Volume 13, Issue 41, 2023, Pages 14-1]

H

Halochromic The use of DFT computational method to study the effect of physical factors on the pH range of color change of Azo indicator: Methyl red and Methyl Orange [Volume 11, Issue 35, 2021, Pages 69-56]
Halogenation effect Effects of pivalate ligand substitutions on the electronic properties of chromium-wheels host complexes; A molecular modelling study. [Volume 10, Issue 33, 2021, Pages 29-12]
Helicobacter pylori Simulation of the interaction of the enzyme Fumarate reductase with Nizatidine and comparison with the inhibitory effect some Yarrow compounds of the plant to enhance the effects of Metronidazole on Helicobacter pylori in Insilico [Volume 8, Issue 28, 2018, Pages 13-22]
Heterocycle organic composition One-Pot Synthesis of Some Heterocyclic Organic Compounds by Magnetic Nanoparticles and its Application in Electrosynthesis of Silver Nanoparticles [Volume 12, Issue 38, 2022, Pages 26-15]
HgTe Investigation of optical properties of HgTe using density functional theory [Volume 12, Issue 39, 2022, Pages 28-16]
HS-SPME Use of spectroscopic manner GC and GC/MS for chemical composition of the essential oil pulicaria gnaphalodes (Vent) BOISS. From Iran [Volume 8, Issue 28, 2018, Pages 33-43]
HS-SPME Chemical composition of the essential oil obtained with hydrodistillation and head space solid phase micro extraction of the Prangos uloptera DC. From IRAN by spectroscopic manner GC AND GC/MS [Volume 11, Issue 37, 2021, Pages 23-11]
Hydrogen bond Study of hydrogen bond between the anion and cation in the methyl ethyl imidazolium bis (tri fluoro methylsulfonylmethane) amide ionic liquid using density functional theory (DFT) [Volume 7, Issue 22, 2017, Pages 1-18]
Hydrogen bond Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations [Volume 7, Issue 23, 2017, Pages 1-10]
Hydrogen bond Quantum chemical study of hydrogen bonded homodimers of NH2NW (W=O, S, Se) [Volume 9, Issue 31, 2019, Pages 69-85]

I

Imidazo[1 Theoretical Study of Some Imidazo[1,2-a]Pyrimidines: Structural Optimization, Mechanism and Spectroscopy [Volume 10, Issue 34, 2021, Pages 26-12]
Indicators The use of DFT computational method to study the effect of physical factors on the pH range of color change of Azo indicator: Methyl red and Methyl Orange [Volume 11, Issue 35, 2021, Pages 69-56]
Infrared spectroscopy Review on mycotoxins determination by infrared spectroscopy and chemometrics in Food stuff [Volume 9, Issue 32, 2019, Pages 42-24]
Inhibition Constant Investigating the adsorption and antioxidant properties of Gallic acid on surface the B12N12 fullerene using quantum mechanical DFT and Molecular Docking [Volume 12, Issue 39, 2022, Pages 66-51]
Inhibitory effect Quantitative structure–activity relationship study for predicting activity of some medicine compounds by firefly algorithm [Volume 8, Issue 26, 2018, Pages 49-65]
Interference ion effects Removal of lead (II) using modified octadecyl silica nanomagnetic disks with dioctyl phthalate by atomic absorption spectroscopy [Volume 10, Issue 33, 2021, Pages 48-42]
Intramolecular hydrogen bond Tautomerization and Intramolecular Hydrogen bond Strength of para Chlorine-Benzoylacetone by Quantum Computation and Spectrometry Results [Volume 7, Issue 22, 2017, Pages 27-34]
Intramolecular hydrogen bond Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives [Volume 7, Issue 23, 2017, Pages 53-66]
Intramolecular hydrogen bond Theoretical study of 2-selenoformyl-3-thioxo-propionaldehyde (STP) in the exited states [Volume 9, Issue 29, 2019, Pages 17-35]
Intramolecular hydrogen bond Theoretical and experimental tautomerism study of para-Trifluorobenzoylacetone halogen derivatives using DFT and vibrational spectroscopy [Volume 9, Issue 29, 2019, Pages 53-71]
Intramolecular hydrogen bonding Intramolecular Hydrogen Bonding of (E)-N'-(n-Fluoro-2-hydroxybenzylidene) Nicotinohydrazide: A DFT study [Volume 7, Issue 23, 2017, Pages 11-19]
Intramolecular hydrogen bonding Investigation of the IntraMolecular Hydrogen Bonding in Halo, Methoxy, and Cyano-Malonealdehyde Derivatives [Volume 9, Issue 31, 2019, Pages 31-44]
Ionic liquid Study of hydrogen bond between the anion and cation in the methyl ethyl imidazolium bis (tri fluoro methylsulfonylmethane) amide ionic liquid using density functional theory (DFT) [Volume 7, Issue 22, 2017, Pages 1-18]
Iron Theoretical study of the doping effects of iron and titanium atoms on the adsorption behavior of carbon nanosheet [Volume 11, Issue 37, 2021, Pages 10-1]
Isotherm Investigation of the adsorption of copper (II) (soluble in water) on activated carbon produced from PET outflow bottles [Volume 8, Issue 25, 2018, Pages 27-42]

K

Keyword: Ferula persica Chemical composition of the essential oil obtained from leaf and flower of Ferula persica Willd.var. Persica By using spectroscopic manner GC and GC-MS [Volume 9, Issue 31, 2019, Pages 55-67]
Keywords: Dipeptide model Conformational analysis of For-L-Ser-L-Ala-NH2 protected dipeptide using quantum calculations: A DFT study [Volume 9, Issue 31, 2019, Pages 17-29]
Key words: Hymenocrater Bituminosos Chemical composition of the essential oil of Hymenocrater bituminosus by using spectroscopic manner GC and GC/MS [Volume 12, Issue 39, 2022, Pages 79-67]
Keywords: π-π stacking Theoretical investigations on the interactions of some drug fragments with guanine and adenine nucleic acid: DFT method, AIM analysis and NBO calculations [Volume 7, Issue 23, 2017, Pages 33-51]
Keywords: Piranopirimidine Structural study of a new copper complex using experimental method and quantum calculations and its application in the synthesis of pyranopyrimidines as catalyst [Volume 11, Issue 37, 2021, Pages 36-24]
Kinetics Theoretical study on the kinetics and mechanism of the atmospheric oxidation of acenaphthylene initiated by hydroxyl radical. Hydrogen Abstraction pathway [Volume 10, Issue 33, 2021, Pages 11-1]
Kinetics Theoretical Study on the Kinetics and Thermodynamics of the Tandem Cope-Type Hydroamination and [2,3]- Meisenheimer Rearrangement Sequence [Volume 12, Issue 38, 2022, Pages 54-46]
Kinetic studies Investigation of the adsorption of copper (II) (soluble in water) on activated carbon produced from PET outflow bottles [Volume 8, Issue 25, 2018, Pages 27-42]
KINFIT Formation of Doxycycline-Palladium Complex: Determination of Thermodynamic Parameters Using the KINFIT Program and determine of drug [Volume 8, Issue 26, 2018, Pages 67-75]
Kovats retention index Steps, calculations and results of studies of theoretical predictions of quantitative structure retention relationship (QSRR) of Pittosporum undulatum essential oil [Volume 13, Issue 41, 2023, Pages 109-73]

L

Lenalidomide A Theoretical Study on Three Tautomeric Forms of Lenalidomide with Density Functional Theory [Volume 8, Issue 28, 2018, Pages 23-31]
Levodopa Investigating Levodopa Adsorption on the Surface of Graphene and Carbon Nanocone by Density Functional Theory [Volume 9, Issue 30, 2019, Pages 1-20]
Limonene Chemical composition essential oil obtained from Fruit and stem of Drema ammoniacum D. Don. By spectroscopic manner GC and GC-MS [Volume 8, Issue 25, 2018, Pages 43-55]
Lorazepam drug Preconcentration of trace amounts of lorazepam in aqueous samples by functionalizing graphene oxide with 2-aminopyridine [Volume 13, Issue 42, 2023, Pages 27-14]

M

M06-2X Structural study of a new copper complex using experimental method and quantum calculations and its application in the synthesis of pyranopyrimidines as catalyst [Volume 11, Issue 37, 2021, Pages 36-24]
M06-2X Theoretical investigation of β-turn structures of serine-alanine protected dipeptide using quantum calculations [Volume 11, Issue 36, 2021, Pages 77-63]
Magnetic nanocomposite Dispersive solid-phase extraction for preconcentration of colored effluent in aqueous samples using magnetic carbon nanotubes modified with chitosan [Volume 9, Issue 32, 2019, Pages 68-60]
Magnetic nanoparticles One-Pot Synthesis of Some Heterocyclic Organic Compounds by Magnetic Nanoparticles and its Application in Electrosynthesis of Silver Nanoparticles [Volume 12, Issue 38, 2022, Pages 26-15]
Mechanistic Study Review of the Mechanism of Acetyll amine N-Oxide Catalyzed by Carbon Gold (I) from a DFT Perspective [Volume 10, Issue 33, 2021, Pages 41-30]
Meisenheimer rearrangement Theoretical Study on the Kinetics and Thermodynamics of the Tandem Cope-Type Hydroamination and [2,3]- Meisenheimer Rearrangement Sequence [Volume 12, Issue 38, 2022, Pages 54-46]
Melphalan DFT-based study on Melphalan absorption on defective graphene-doped Si, Al and p [Volume 8, Issue 26, 2018, Pages 29-38]
MEP Quantum chemical study of hydrogen bonded homodimers of NH2NW (W=O, S, Se) [Volume 9, Issue 31, 2019, Pages 69-85]
MEP Investigation the conformational stability2-methyl-pyrimidin-4-ol using Quantum chemical [Volume 9, Issue 29, 2019, Pages 87-99]
Mephedrone Computational study of the effect of tin oxide nanoparticles on the thermodynamic properties of Mephedrone [Volume 9, Issue 30, 2019, Pages 60-71]
Mero seed gum Characterization of bio-hydrogels synthesized based on wild sage seed's gum by spectroscopic methods and evaluation of swelling and drug delivery with changes in temperature and pH [Volume 11, Issue 36, 2021, Pages 14-1]
Methylphenidate investigation of NMR and NQR tensors in the medicinal analogues of Methylphenidate [Volume 10, Issue 34, 2021, Pages 11-1]
Mirtazapine The comparision of NQR-NMR tensors and chemical reactivity of Mirtazapine and Normirtazapine analogues using quantum mechanics methods [Volume 7, Issue 22, 2017, Pages 19-26]
MLR Camputational methods and quantitative structure–property relationship study for prediction of melting point of carbocyclic nitroaromatic compounds using chemical and quantum mechanics descriptors: combining DFT and QSPR calculations [Volume 6, Issue 19, 2016, Pages 17-33]
MLR Application of genetic algorithm-Multiple linear regression for prediction of dopamine receptor 4 (D4R) antagonists of alkoxymethyl morpholines [Volume 12, Issue 38, 2022, Pages 37-27]
Molecular descriptors Steps, calculations and results of studies of theoretical predictions of quantitative structure retention relationship (QSRR) of Pittosporum undulatum essential oil [Volume 13, Issue 41, 2023, Pages 109-73]
Molecular docking Investigating the adsorption and antioxidant properties of Gallic acid on surface the B12N12 fullerene using quantum mechanical DFT and Molecular Docking [Volume 12, Issue 39, 2022, Pages 66-51]
Molecular docking Molecular Docking and DFT Study On the Interaction Between Quercetin on surface B12N12 Fullerene [Volume 12, Issue 40, 2022, Pages 45-31]
Molecular electrostatic potentials A theoretical study on the nature of formaldehyde adsroption on the C58BN heterofullerene using DFT [Volume 9, Issue 32, 2019, Pages 23-12]
Molecular mechanism Theoretical investigation of Curtius rearrangement of oxalyl di azide molecule using quantum calculations in gas phase and solution [Volume 11, Issue 35, 2021, Pages 42-31]
Molecular nanomagnets Effects of pivalate ligand substitutions on the electronic properties of chromium-wheels host complexes; A molecular modelling study. [Volume 10, Issue 33, 2021, Pages 29-12]
Multi Wall Carbon NanoTube carboxyl Solid phase exteraction of trace Cu(II) in Islamshar waste water samples using modified Multiwall nano tube carbon [Volume 9, Issue 29, 2019, Pages 73-86]
Multi Wall Carbon NanoTube carboxyl (MWCNT-COOH) Preconcentration of trace Co (II) in water samples using modified Multiwall nano tube carbon [Volume 11, Issue 36, 2021, Pages 28-15]
Myrcene Chemical composition of the essential oil obtained from leaf and flower of Ferula persica Willd.var. Persica By using spectroscopic manner GC and GC-MS [Volume 9, Issue 31, 2019, Pages 55-67]

N

Na2S Calculation of optical properties of Na2S in different phases [Volume 13, Issue 41, 2023, Pages 39-28]
Nano Geraphene Oxide Dispersive Solid phase exteraction of trace Cu (II) in water samples using modified Nano Geraphene Oxide and determination by FAAS [Volume 12, Issue 39, 2022, Pages 15-1]
Nanomagnetic disks Removal of lead (II) using modified octadecyl silica nanomagnetic disks with dioctyl phthalate by atomic absorption spectroscopy [Volume 10, Issue 33, 2021, Pages 48-42]
Nanoparticle Synthesis of amidoalkyl naphthols in solvent-free conditions using iron oxide, zinc oxide and copper oxide green nanocatalysts [Volume 12, Issue 40, 2022, Pages 16-1]
Natural bond orbital ( NBO) Investigation of intramolecular hydrogen bond in Anthranilic acid derivatives [Volume 7, Issue 23, 2017, Pages 53-66]
Natural bond orbital (NBO) A Computational Study on Tetranitrocarbazole Interaction with Boron Nitride Nanocage (B12N12) [Volume 9, Issue 32, 2019, Pages 11-1]
NBO Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations [Volume 7, Issue 23, 2017, Pages 1-10]
NBO Quantum chemical study of hydrogen bonded homodimers of NH2NW (W=O, S, Se) [Volume 9, Issue 31, 2019, Pages 69-85]
NBO Investigation the conformational stability2-methyl-pyrimidin-4-ol using Quantum chemical [Volume 9, Issue 29, 2019, Pages 87-99]
NBO Investigation of Jahn-Teller Effect in Distortion of OX2 (X=Cl. Br. I) Molecular System [Volume 9, Issue 30, 2019, Pages 21-31]
NBO Computational study of the effect of tin oxide nanoparticles on the thermodynamic properties of Mephedrone [Volume 9, Issue 30, 2019, Pages 60-71]
NBO analysis investigation of NMR and NQR tensors in the medicinal analogues of Methylphenidate [Volume 10, Issue 34, 2021, Pages 11-1]
NCI Quantum chemical study of hydrogen bonded homodimers of NH2NW (W=O, S, Se) [Volume 9, Issue 31, 2019, Pages 69-85]
Neurotransmitter Investigating the effect of external electric field on the neurotransmitters acetylcholine, dopamine, GABA, glutamate and serotonin using density functional theory method [Volume 13, Issue 41, 2023, Pages 72-57]
Nitrosamine Quantum chemical study of hydrogen bonded homodimers of NH2NW (W=O, S, Se) [Volume 9, Issue 31, 2019, Pages 69-85]
Nizatidine Simulation of the interaction of the enzyme Fumarate reductase with Nizatidine and comparison with the inhibitory effect some Yarrow compounds of the plant to enhance the effects of Metronidazole on Helicobacter pylori in Insilico [Volume 8, Issue 28, 2018, Pages 13-22]
NMR chemical shielding The comparision of NQR-NMR tensors and chemical reactivity of Mirtazapine and Normirtazapine analogues using quantum mechanics methods [Volume 7, Issue 22, 2017, Pages 19-26]
Normirtazapine The comparision of NQR-NMR tensors and chemical reactivity of Mirtazapine and Normirtazapine analogues using quantum mechanics methods [Volume 7, Issue 22, 2017, Pages 19-26]
NQR tensors The comparision of NQR-NMR tensors and chemical reactivity of Mirtazapine and Normirtazapine analogues using quantum mechanics methods [Volume 7, Issue 22, 2017, Pages 19-26]
NQR tensors investigation of NMR and NQR tensors in the medicinal analogues of Methylphenidate [Volume 10, Issue 34, 2021, Pages 11-1]
Nucleophilic Acyl substitution Theoretical Study of Some Imidazo[1,2-a]Pyrimidines: Structural Optimization, Mechanism and Spectroscopy [Volume 10, Issue 34, 2021, Pages 26-12]

O

OH chemical shift Investigation of the IntraMolecular Hydrogen Bonding in Halo, Methoxy, and Cyano-Malonealdehyde Derivatives [Volume 9, Issue 31, 2019, Pages 31-44]
OH stretching frequency Investigation of the IntraMolecular Hydrogen Bonding in Halo, Methoxy, and Cyano-Malonealdehyde Derivatives [Volume 9, Issue 31, 2019, Pages 31-44]
Optical gap An investigation of bulk module , Pressure transition and electronic properties of Calcium Carbonate using pseudopotential method [Volume 11, Issue 36, 2021, Pages 62-52]
Optimization Investigating the effect of external electric field on the neurotransmitters acetylcholine, dopamine, GABA, glutamate and serotonin using density functional theory method [Volume 13, Issue 41, 2023, Pages 72-57]
Oxalyl diazide Theoretical investigation of Curtius rearrangement of oxalyl di azide molecule using quantum calculations in gas phase and solution [Volume 11, Issue 35, 2021, Pages 42-31]
Oxidative Addition Cu (I)-Catalyzed C-C and C-N Coupling Reactions from a Theoretical Point of View [Volume 9, Issue 32, 2019, Pages 59-43]

P

Palladium Formation of Doxycycline-Palladium Complex: Determination of Thermodynamic Parameters Using the KINFIT Program and determine of drug [Volume 8, Issue 26, 2018, Pages 67-75]
Peppermint Green Synthesis of iron nanoparticles using peppermint extract and spectroscopic application in characterization and evaluation of its antioxidant properties [Volume 11, Issue 37, 2021, Pages 45-37]
PET bottle waste The production of activated carbon from polyethyleneterephthalate (PET ) bottle waste and its use to absorbtion iron (III) from water [Volume 13, Issue 41, 2023, Pages 56-40]
Phenolic compounds Evaluation of antioxidant activity of water and ethanol extract of asgari grape residue [Volume 8, Issue 25, 2018, Pages 57-72]
Photoisomerization Energetic and electronic properties of bilirubin photoisomerization products using density functional theory [Volume 12, Issue 39, 2022, Pages 50-39]
Photovoltaics Synthesis of aerosol spray pyrolysis based on CZTS nanostructures for photovoltaic applications [Volume 10, Issue 34, 2021, Pages 65-57]
Pittosporum undulatum Steps, calculations and results of studies of theoretical predictions of quantitative structure retention relationship (QSRR) of Pittosporum undulatum essential oil [Volume 13, Issue 41, 2023, Pages 109-73]
Plane tree Identification and Comparison of the Extractives Chemical Compounds in Leaves of Planted Eldar Pine and Plane Tree by GC-MS Methods [Volume 10, Issue 34, 2021, Pages 36-27]
Prangos latiloba Korov Isolation and Identification of Essential Oils of Prangos latiloba Korov Plant by Gas Chromatography- Mass Spectrometry [Volume 10, Issue 34, 2021, Pages 56-49]
Prangos uloptera Chemical composition of the essential oil obtained with hydrodistillation and head space solid phase micro extraction of the Prangos uloptera DC. From IRAN by spectroscopic manner GC AND GC/MS [Volume 11, Issue 37, 2021, Pages 23-11]
Preconcentration of heavy metals Removal of lead (II) using modified octadecyl silica nanomagnetic disks with dioctyl phthalate by atomic absorption spectroscopy [Volume 10, Issue 33, 2021, Pages 48-42]
Pressure The use of DFT computational method to study the effect of physical factors on the pH range of color change of Azo indicator: Methyl red and Methyl Orange [Volume 11, Issue 35, 2021, Pages 69-56]
Proton transfer Compound Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations [Volume 7, Issue 23, 2017, Pages 1-10]

Q

QAIM Theoretical investigation of β-turn structures of serine-alanine protected dipeptide using quantum calculations [Volume 11, Issue 36, 2021, Pages 77-63]
Qovats index Quantitative Structure-Retention Relationship (QSRR) Covats Index of Boiss Nepeta macrosiphon [Volume 11, Issue 36, 2021, Pages 51-39]
QSAR Application of genetic algorithm-Multiple linear regression for prediction of dopamine receptor 4 (D4R) antagonists of alkoxymethyl morpholines [Volume 12, Issue 38, 2022, Pages 37-27]
Quantitative structure-activity relationship Application of multivariate linear regression and artificial neural networks to predict the antimicrobial activity of some anilide derivatives by quantitative structure-activity relationship (QSAR) method [Volume 11, Issue 35, 2021, Pages 82-70]
Quantitative structure-activity relationship Modeling and quantitative structure-activity study of some carboxylate derivatives as anticancer drugs using multivariate linear regression and artificial neural networks [Volume 12, Issue 38, 2022, Pages 68-55]
Quantitative structure-activity relationship The application of multiple linear regression and artificial neural networks to study the quantitative structure-activity relationship of a group of chemokine derivatives [Volume 12, Issue 40, 2022, Pages 91-74]
Quantitative structure–activity relationship Quantitative structure–activity relationship study for predicting activity of some medicine compounds by firefly algorithm [Volume 8, Issue 26, 2018, Pages 49-65]
Quantitative Structure-Activity Relationship (QSAR) QSAR Study of New Biphenylic Derivatives as CB2 Receptor Ligands by Quantum Chemical Descriptors [Volume 7, Issue 22, 2017, Pages 57-65]
Quantitative structure-inhibition relationship Quantitative Structure-Retention Relationship (QSRR) Covats Index of Boiss Nepeta macrosiphon [Volume 11, Issue 36, 2021, Pages 51-39]
Quantitative structure-property relationship Modeling and quantitative structure-property relationship (QSPR) study to predict the acidic constants of some chemical compounds using multiple linear regression and support vector machine [Volume 9, Issue 32, 2019, Pages 86-69]
Quantitative structure-property relationship Modeling and quantitative structure-property relationship studying to predict the half-life of polychlorinated biphenyls using multivariate linear regression and artificial neural networks [Volume 10, Issue 33, 2021, Pages 63-49]
Quantitative structure- property relationship (QSPR) Quantitative Structure-Property Relationship Study for Prediction of the Solvent Polarity Using Quantum Mechanics Descriptors and Support Vector Machine [Volume 9, Issue 29, 2019, Pages 37-52]
Quantitative structure-retention relationship Modeling and quantitative structure-retention relationship (QSRR) studying of the constituents of Citrus. sinensis CV. Thamson extracted by gas chromatography-mass spectrometry using genetic algorithm-multiple linear regression [Volume 10, Issue 33, 2021, Pages 76-64]
Quantitative structure-retention relationship Prediction of Retention Index of Ammoides Atlantica Compounds Using Quantitative Structure-Retention Relationship Study (QSRR) [Volume 10, Issue 34, 2021, Pages 48-37]
Quantitative structure retent relationship (QSRR) Steps, calculations and results of studies of theoretical predictions of quantitative structure retention relationship (QSRR) of Pittosporum undulatum essential oil [Volume 13, Issue 41, 2023, Pages 109-73]
Quantum Descriptor QSAR Study of New Biphenylic Derivatives as CB2 Receptor Ligands by Quantum Chemical Descriptors [Volume 7, Issue 22, 2017, Pages 57-65]
Quantum Descriptor Investigating the effect of external electric field on the neurotransmitters acetylcholine, dopamine, GABA, glutamate and serotonin using density functional theory method [Volume 13, Issue 41, 2023, Pages 72-57]
Quantume Espresso An investigation of bulk module , Pressure transition and electronic properties of Calcium Carbonate using pseudopotential method [Volume 11, Issue 36, 2021, Pages 62-52]
Quantum-Espresso Investigation of optical properties of HgTe using density functional theory [Volume 12, Issue 39, 2022, Pages 28-16]
Quantum mechanics descriptors Camputational methods and quantitative structure–property relationship study for prediction of melting point of carbocyclic nitroaromatic compounds using chemical and quantum mechanics descriptors: combining DFT and QSPR calculations [Volume 6, Issue 19, 2016, Pages 17-33]
Quantum mechanics descriptors Quantitative Structure-Property Relationship Study for Prediction of the Solvent Polarity Using Quantum Mechanics Descriptors and Support Vector Machine [Volume 9, Issue 29, 2019, Pages 37-52]
Quetiapine Quetiapine Adsorption on the Surface of Fullerene (C20): A Thermodynamic Study [Volume 8, Issue 28, 2018, Pages 1-12]

R

Ramachandran Theoretical investigation of β-turn structures of serine-alanine protected dipeptide using quantum calculations [Volume 11, Issue 36, 2021, Pages 77-63]
Ramachandran plot Conformational analysis of For-L-Ser-L-Ala-NH2 protected dipeptide using quantum calculations: A DFT study [Volume 9, Issue 31, 2019, Pages 17-29]
Recycling Synthesis of a new and recyclable Ce2Sn2O7 metal nanocatalyst for the three-component and efficient reaction (biginlli) of the 3,4-dihydropyrimidine (2H)one model [Volume 12, Issue 40, 2022, Pages 73-60]
Reductive Elimination Cu (I)-Catalyzed C-C and C-N Coupling Reactions from a Theoretical Point of View [Volume 9, Issue 32, 2019, Pages 59-43]
Refractive index An investigation of bulk module , Pressure transition and electronic properties of Calcium Carbonate using pseudopotential method [Volume 11, Issue 36, 2021, Pages 62-52]
Regression stepwise Quantitative structure–activity relationship study for predicting activity of some medicine compounds by firefly algorithm [Volume 8, Issue 26, 2018, Pages 49-65]
Retention Time and GC-MS Identification and Comparison of the Extractives Chemical Compounds in Leaves of Planted Eldar Pine and Plane Tree by GC-MS Methods [Volume 10, Issue 34, 2021, Pages 36-27]

S

Sabinene Chemical composition of the essential oil obtained with hydrodistillation and head space solid phase micro extraction of the Prangos uloptera DC. From IRAN by spectroscopic manner GC AND GC/MS [Volume 11, Issue 37, 2021, Pages 23-11]
Serine-Alanine Theoretical investigation of β-turn structures of serine-alanine protected dipeptide using quantum calculations [Volume 11, Issue 36, 2021, Pages 77-63]
Si adsorption Si Adsorption on the borne phosphide honey-combe structure [Volume 13, Issue 41, 2023, Pages 14-1]
SN2 Cu (I)-Catalyzed C-C and C-N Coupling Reactions from a Theoretical Point of View [Volume 9, Issue 32, 2019, Pages 59-43]
Solid phase extraction Extraction of drugs in water Samples by Carbon Nanotubes modified and Measurement with Ultraviolet-Visible Spectrometry [Volume 8, Issue 26, 2018, Pages 39-48]
Solid phase extraction Solid Phase Extraction of Fluoxetine in water Samples by Carbon Nanotubes modified and its determination with Ultraviolet-Visible Spectrometry in Biological Samples [Volume 8, Issue 28, 2018, Pages 45-56]
Solvent-free microwave extraction Solvent-Free Microwave Extraction of Essential oil of Artemisia annua [Volume 11, Issue 36, 2021, Pages 38-29]
Solvent-free microwave extraction Solvent-Free Microwave Extraction of essential oil of two artemisia ( A. spicigera و A. chamaemelifolia ) species from north of Iran [Volume 12, Issue 40, 2022, Pages 30-17]
Solvent polarity Quantitative Structure-Property Relationship Study for Prediction of the Solvent Polarity Using Quantum Mechanics Descriptors and Support Vector Machine [Volume 9, Issue 29, 2019, Pages 37-52]
Spectrophotometry Extraction of drugs in water Samples by Carbon Nanotubes modified and Measurement with Ultraviolet-Visible Spectrometry [Volume 8, Issue 26, 2018, Pages 39-48]
Spectrophotometry Solid Phase Extraction of Fluoxetine in water Samples by Carbon Nanotubes modified and its determination with Ultraviolet-Visible Spectrometry in Biological Samples [Volume 8, Issue 28, 2018, Pages 45-56]
Spectrophotometry Preconcentration of Amlodipine using Fe3O4@MWCNT- chitosan compositeand determinated by UV-Visb in biologycal samples [Volume 9, Issue 30, 2019, Pages 45-33]
Spectrophotometry Dispersive solid-phase extraction for preconcentration of Amlodipine in aqueous samples using Fe3O4@MWCNT- β cyclodextrin composite [Volume 11, Issue 35, 2021, Pages 55-43]
Spectroscopy Tautomerization and Intramolecular Hydrogen bond Strength of para Chlorine-Benzoylacetone by Quantum Computation and Spectrometry Results [Volume 7, Issue 22, 2017, Pages 27-34]
Spray pyrolysis Synthesis of aerosol spray pyrolysis based on CZTS nanostructures for photovoltaic applications [Volume 10, Issue 34, 2021, Pages 65-57]
Stability Theoretical investigation of tautomerisation of 3-Amino-1H-1,2,4-Triazol-5(4H)-One by using quantum calculations by DFT method. [Volume 8, Issue 28, 2018, Pages 57-68]
Stability Energy Investigation of Jahn-Teller Effect in Distortion of OX2 (X=Cl. Br. I) Molecular System [Volume 9, Issue 30, 2019, Pages 21-31]
Support vector machine Modeling and quantitative structure-property relationship (QSPR) study to predict the acidic constants of some chemical compounds using multiple linear regression and support vector machine [Volume 9, Issue 32, 2019, Pages 86-69]
Support vector machine (SVM) Quantitative Structure-Property Relationship Study for Prediction of the Solvent Polarity Using Quantum Mechanics Descriptors and Support Vector Machine [Volume 9, Issue 29, 2019, Pages 37-52]
Surface Absorption Computational study of the effect of tin oxide nanoparticles on the thermodynamic properties of Mephedrone [Volume 9, Issue 30, 2019, Pages 60-71]
SVM Camputational methods and quantitative structure–property relationship study for prediction of melting point of carbocyclic nitroaromatic compounds using chemical and quantum mechanics descriptors: combining DFT and QSPR calculations [Volume 6, Issue 19, 2016, Pages 17-33]
Synthesis Study of molecular and electronic structure of a new proton transfer compound with 2,6–pydc and py–3–cm: Synthesis and DFT calculations [Volume 7, Issue 23, 2017, Pages 1-10]
Synthesis Synthesis of amidoalkyl naphthols in solvent-free conditions using iron oxide, zinc oxide and copper oxide green nanocatalysts [Volume 12, Issue 40, 2022, Pages 16-1]

T

Tautomer Study and comparison of Equilibrium vs. resonance in keto-enol tautomerization in some piroxicam derivatives [Volume 7, Issue 22, 2017, Pages 35-41]
Tautomer A Theoretical Study on Three Tautomeric Forms of Lenalidomide with Density Functional Theory [Volume 8, Issue 28, 2018, Pages 23-31]
Temperature Changes Characterization of bio-hydrogels synthesized based on wild sage seed's gum by spectroscopic methods and evaluation of swelling and drug delivery with changes in temperature and pH [Volume 11, Issue 36, 2021, Pages 14-1]
Tetranitrocarbazole (TNC) A Computational Study on Tetranitrocarbazole Interaction with Boron Nitride Nanocage (B12N12) [Volume 9, Issue 32, 2019, Pages 11-1]
The Jan-Teller effect Investigation of Jahn-Teller Effect in Distortion of OX2 (X=Cl. Br. I) Molecular System [Volume 9, Issue 30, 2019, Pages 21-31]
Thermal properties Investigation of Phononic and thermal properties of Gallium Phosphide in two Zincblend and hexagonal phases [Volume 12, Issue 38, 2022, Pages 45-38]
Thermodynamics Theoretical Study on the Kinetics and Thermodynamics of the Tandem Cope-Type Hydroamination and [2,3]- Meisenheimer Rearrangement Sequence [Volume 12, Issue 38, 2022, Pages 54-46]
Thermodynamics The production of activated carbon from polyethyleneterephthalate (PET ) bottle waste and its use to absorbtion iron (III) from water [Volume 13, Issue 41, 2023, Pages 56-40]
Thin films Fabrication of solar cells based on CZTSSe films with optimized chemical composition [Volume 11, Issue 35, 2021, Pages 30-23]
Three-component reaction Synthesis 3a, 4-dihydronaphtho [2, 3-c] furan-1(3H)-one in the presence of CO2 and NiCo2O4 Nano catalyst [Volume 13, Issue 42, 2023, Pages 13-1]
Thymine Studying the π-π interaction between single-stranded oligonucleotides and single-walled carbon nanotubes by molecular dynamics simulation and density functional theory [Volume 13, Issue 42, 2023, Pages 37-28]
Time-Dependent Density Functional Theory Energetic and electronic properties of bilirubin photoisomerization products using density functional theory [Volume 12, Issue 39, 2022, Pages 50-39]
Titanium Theoretical study of the doping effects of iron and titanium atoms on the adsorption behavior of carbon nanosheet [Volume 11, Issue 37, 2021, Pages 10-1]
Tripodal amine ligands The electronic and molecular structures of some new Cu(II) complexes with tripodal amine ligands: DFT studies [Volume 9, Issue 29, 2019, Pages 1-15]

U

UV-Visible Spectrophotometry Formation of Doxycycline-Palladium Complex: Determination of Thermodynamic Parameters Using the KINFIT Program and determine of drug [Volume 8, Issue 26, 2018, Pages 67-75]
UV- Vis spectrometry Removal trace CrO42- using funcationalization nano magnetic active Rice bran by Chitosan and determination using UV- Vis spectrometry [Volume 7, Issue 23, 2017, Pages 67-79]
UV-Vis spectrophotometery Study of exteraction of trace diazepam in water samples using Modified NanoTube carboxyl as sorbent [Volume 12, Issue 40, 2022, Pages 59-46]
UV-Vis spectrophotometery Preconcentration of trace amounts of lorazepam in aqueous samples by functionalizing graphene oxide with 2-aminopyridine [Volume 13, Issue 42, 2023, Pages 27-14]
UV-Vis Spectrum Investigation the conformational stability2-methyl-pyrimidin-4-ol using Quantum chemical [Volume 9, Issue 29, 2019, Pages 87-99]
UV-Vis Spectrum Energetic and electronic properties of bilirubin photoisomerization products using density functional theory [Volume 12, Issue 39, 2022, Pages 50-39]

V

Vibrational Assignment Theoretical and experimental tautomerism study of para-Trifluorobenzoylacetone halogen derivatives using DFT and vibrational spectroscopy [Volume 9, Issue 29, 2019, Pages 53-71]

X

Xanthene Synthesis of new magnetic FeNi3 / SiO2 / PPA magnetic nanocatalysts in tetrahydrobenzo [a] xanthene-11-ones reaction under solvent-free conditions [Volume 9, Issue 30, 2019, Pages 59-47]

Y

Yarrow compound Simulation of the interaction of the enzyme Fumarate reductase with Nizatidine and comparison with the inhibitory effect some Yarrow compounds of the plant to enhance the effects of Metronidazole on Helicobacter pylori in Insilico [Volume 8, Issue 28, 2018, Pages 13-22]

Z

Zero-valent iron nanoparticles Green Synthesis of iron nanoparticles using peppermint extract and spectroscopic application in characterization and evaluation of its antioxidant properties [Volume 11, Issue 37, 2021, Pages 45-37]