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Quantitative structure-activity relationship model for prediction study of corrosion inhibition efficiency using two-stage sparse multiple linear regression

Journal of chemometrics, 2016-07, Vol.30 (7), p.361-368

2016

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A molecular electron density theory study for [3 + 2] cycloaddition reactions of 1‐pyrroline‐1‐oxide with disubstituted acetylenes leading to bicyclic 4‐isoxazolines

International journal of quantum chemistry, 2021-03, Vol.121 (5), p.n/a

2021

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Phenolic components and assessment of biological properties of Tchihatchewia isatidea Boiss. extracts: Docking and functional approaches for designing novel products

Food and chemical toxicology, 2018-01, Vol.111, p.423-431

2018

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Lotus aegaeus (Gris.) Boiss and Iberis sempervirens L.: Chemical fingerprints, antioxidant potential, and inhibition activities and docking on key enzymes linked to global health problems

Industrial crops and products, 2018-09, Vol.120, p.271-278

2018

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Experimental and theoretical studies of the inhibition performance of two furan derivatives on mild steel corrosion in acidic medium

Materials and corrosion, 2019-01, Vol.70 (1), p.135-148

2019

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Theoretical Calculations for the Acidity of Cyanopolyynes HC2n+1N (n = 0–5) in Gas and Aqueous Phases Using Ab initio Methods

ARO (Koya), 2019-05, Vol.7 (1), p.27-33

Abdallah, Hassan H.

2019

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GC/MS Profiling, In Vitro and In Silico Pharmacological Screening and Principal Component Analysis of Essential Oils from Three Exotic and Two Endemic Plants from Mauritius

Chemistry & biodiversity, 2021-03, Vol.18 (3), p.e2000921-n/a

2021

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Identifying isomers of peroxy radicals in the gas phase: 1-C3H7O2vs. 2-C3H7O2 (X. T., G. G., J. L., C. F., X. G., and L. N. performed the experiments, X. L. and W. Z. calculated potential energy curves, J. L., Z. G., H. A., and M. H. calculated AIEs and Franck–Condon factors, X. T., G. G., M. H., and L. N. wrote the text.)

Chemical communications (Cambridge, England), 2020-12, Vol.56 (99), p.15525-15528

2020

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Identifying isomers of peroxy radicals in the gas phase: 1-C 3 H 7 O 2 vs. 2-C 3 H 7 O 2

Chemical communications (Cambridge, England), 2020-12, Vol.56 (99), p.15525-15528

2020

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Chemical Composition and Pharmacological Evaluation and of Toddalia asiatica (Rutaceae) Extracts and Essential Oil by in Vitro and in Silico Approaches

Chemistry & biodiversity, 2021-04, Vol.18 (4), p.e2000999-n/a

2021

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Mechanistic study of the [2+2] cycloaddition reaction of cyclohexenone and its derivatives with vinyl acetate

Theoretical chemistry accounts, 2020, Vol.139 (2), Article 19

2020

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Rhizophora mucronata Lam., a halophyte from Mauritius Island, inhibits the entry of Zika virus in human cells (A549)- an in vitro and in silico analysis

Journal of biomolecular structure & dynamics, 2023-01, Vol.41 (22), p.12599-12609

2023

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Chemical reaction of soybean flavonoids with DNA: a computational study using the implicit solvent model

International journal of molecular sciences, 2012-02, Vol.13 (2), p.1269-1283

2012

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Host-guest molecular encapsulation of cucurbit[7]uril with dillapiole congeners using docking simulation and density functional theory approaches

Structural chemistry, 2021-06, Vol.32 (3), p.1151-1161

2021

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Theoretical Study for the [2+2] Cycloaddition Reaction Mechanism of Ketenes and their Derivatives

Oriental journal of chemistry, 2019-11, Vol.35 (5), p.1550-1556

2019

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Density Functional Theory and ab Initio Studies of the Structure and Energetics of Digallium Tetraoxide, Ga2O4, in the Gas Phase

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-03, Vol.116 (12), p.3215-3223

2012

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Theoretical Study of Diels-Alder Reaction of But-3-en-2-one with Hexa-1,2,4-triene: A Density Functional Theory Study

ARO (Koya), 2020-06, Vol.8 (1), p.74

2020

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Theoretical Study of the [4+2] Cycloaddition Reaction of Trifluoroethylene with Five-membered Chalcogens Heterocyclic Compounds

ARO (Koya), 2019-12, Vol.7 (2), p.69-77

2019

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Dinuclear gold (I)‐di‐N‐heterocyclic carbene complexes: syntheses, structure, density functional theory calculation and photoluminescence study

Applied organometallic chemistry, 2020-10, Vol.34 (10), p.n/a

2020

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Theoretical study of the syn- and anti-conformers of 2,2ʹ-bifuran derivatives: rotational barrier and solvent effect

Physics and chemistry of liquids, 2019-03, Vol.57 (2), p.174-183

2019

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Journey through the Potential Energy Surfaces for the Isomerization and Decomposition Reactions of the Telluroformaldehyde Analogues: H2ATe and HFATe (A = C, Si, and Ge)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-07, Vol.117 (27), p.5567-5577

2013

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Nitrile functionalized silver(I) N-heterocyclic carbene complexes: DFT calculations and antitumor studies

Transition metal chemistry (Weinheim), 2018-05, Vol.43 (4), p.301-312

2018

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Stereoselectivity and Regioselectivity of the Cycloaddition Dimerization of allyl 3-(2-pyridyl) acrylate and allyl 3-(2-pyrryl) acrylate: DFT Calculations

IOP conference series. Materials Science and Engineering, 2018-12, Vol.454 (1), p.12049

2018

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Internal Rotation of 2-, 3- and 4-Pyridine Carboxaldehydes and Their Chalcogen Analogues (S and Se) in the Gas and Solution Phases: A Theoretical Investigation

Journal of solution chemistry, 2016-08, Vol.45 (8), p.1195-1212

2016

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Quantitative structure-activity relationship model for prediction study of corrosion inhibition efficiency using two-stage sparse multiple linear regression

A molecular electron density theory study for [3 + 2] cycloaddition reactions of 1‐pyrroline‐1‐oxide with disubstituted acetylenes leading to bicyclic 4‐isoxazolines

Phenolic components and assessment of biological properties of Tchihatchewia isatidea Boiss. extracts: Docking and functional approaches for designing novel products

Lotus aegaeus (Gris.) Boiss and Iberis sempervirens L.: Chemical fingerprints, antioxidant potential, and inhibition activities and docking on key enzymes linked to global health problems

Experimental and theoretical studies of the inhibition performance of two furan derivatives on mild steel corrosion in acidic medium

Theoretical Calculations for the Acidity of Cyanopolyynes HC2n+1N (n = 0–5) in Gas and Aqueous Phases Using Ab initio Methods

GC/MS Profiling, In Vitro and In Silico Pharmacological Screening and Principal Component Analysis of Essential Oils from Three Exotic and Two Endemic Plants from Mauritius

Identifying isomers of peroxy radicals in the gas phase: 1-C 3 H 7 O 2 vs. 2-C 3 H 7 O 2

Chemical Composition and Pharmacological Evaluation and of Toddalia asiatica (Rutaceae) Extracts and Essential Oil by in Vitro and in Silico Approaches

Mechanistic study of the [2+2] cycloaddition reaction of cyclohexenone and its derivatives with vinyl acetate

Rhizophora mucronata Lam., a halophyte from Mauritius Island, inhibits the entry of Zika virus in human cells (A549)- an in vitro and in silico analysis

Chemical reaction of soybean flavonoids with DNA: a computational study using the implicit solvent model

Host-guest molecular encapsulation of cucurbit[7]uril with dillapiole congeners using docking simulation and density functional theory approaches

Theoretical Study for the [2+2] Cycloaddition Reaction Mechanism of Ketenes and their Derivatives

Density Functional Theory and ab Initio Studies of the Structure and Energetics of Digallium Tetraoxide, Ga2O4, in the Gas Phase

Theoretical Study of Diels-Alder Reaction of But-3-en-2-one with Hexa-1,2,4-triene: A Density Functional Theory Study

Theoretical Study of the [4+2] Cycloaddition Reaction of Trifluoroethylene with Five-membered Chalcogens Heterocyclic Compounds

Dinuclear gold (I)‐di‐N‐heterocyclic carbene complexes: syntheses, structure, density functional theory calculation and photoluminescence study

Theoretical study of the syn- and anti-conformers of 2,2ʹ-bifuran derivatives: rotational barrier and solvent effect

Journey through the Potential Energy Surfaces for the Isomerization and Decomposition Reactions of the Telluroformaldehyde Analogues: H2ATe and HFATe (A = C, Si, and Ge)

Nitrile functionalized silver(I) N-heterocyclic carbene complexes: DFT calculations and antitumor studies

Identification of Chemical Profiles and Biological Properties of Rhizophora racemosa G. Mey. Extracts Obtained by Different Methods and Solvents

Stereoselectivity and Regioselectivity of the Cycloaddition Dimerization of allyl 3-(2-pyridyl) acrylate and allyl 3-(2-pyrryl) acrylate: DFT Calculations

Internal Rotation of 2-, 3- and 4-Pyridine Carboxaldehydes and Their Chalcogen Analogues (S and Se) in the Gas and Solution Phases: A Theoretical Investigation

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