S. Mekelleche

发表

Prediction of the melting points of fatty acids from computed molecular descriptors: a quantitative structure-property relationship study.

A. Guendouzi, S. Mekelleche, 2012, Chemistry and physics of lipids.

QSAR study of the toxicity of nitrobenzenes to Tetrahymena pyriformis using quantum chemical descriptors

S. Mekelleche, Khadidja Bellifa, 2016 .

Understanding the mechanism of the Povarov reaction. A DFT study

L. Domingo, S. Mekelleche, M. Aurell, 2014 .

Theoretical Insight into the Reversal of Chemoselectivity in Diels-Alder Reactions of α,β-Unsaturated Aldehydes and Ketones Catalyzed by Brønsted and Lewis Acids

S. Mekelleche, Lakhdar Benhamed, Wafaa Benchouk, 2021, Organics.

SOLVENT EFFECTS ON THE KETO-ENOL TAUTOMERIC EQUILIBRIUM OF TETRONIC AND ETHYL ACETOACETATE CARBON ACIDS: A THEORETICAL STUDY

D. Villemin, S. Mekelleche, Imad Eddine Charif, 2010 .

Theoretical study of the complex reaction of O(3P) with cis-2-butene

N. Mora-Diez, S. Mekelleche, Boulanouar Messaoudi, 2013, Theoretical Chemistry Accounts.

THEORETICAL STUDY OF THE REGIOSELECTIVITY OF THE ADDITION OF THE TRIPLET OXYGEN ATOM TO UNSYMMETRICAL SUBSTITUTED ALKENES

N. Mora-Diez, S. Mekelleche, Boulanouar Messaoudi, 2012 .

Radical scavenging activity of hydroxycinnamic acids in polar and nonpolar solvents: A computational investigation

S. Mekelleche, H. Mansouri, 2020 .

Investigation of Reaction Mechanisms and Kinetics of the Radical Scavenging Ability of 5-Tert-Butylbenzene-1,2,3-Triol and 3,5-di-Tert-Butylbenzene-1,2-Diol Compounds Towards OOH Radical

S. Mekelleche, Anes El-Hadj Saïd, 2018, Progress in Reaction Kinetics and Mechanism.

Analysis of the antioxidant activity of 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid derivatives using quantum-chemistry descriptors and molecular docking

S. Mekelleche, Ahmed Taki Eddine Ardjani, 2016, Journal of Molecular Modeling.

Computational study of optoelectronic properties of oxadiazole-based compounds for organic light emitting diodes

S. Mekelleche, Lamia Kara Zaitri, Rabah Hebbali, 2022, Molecular Physics.

Prediction of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of Nitrile Oxides with 2(5H)-Furanones Using Recent Theoretical Reactivity Indices

S. Mekelleche, Wafaa Benchouk, Imad Eddine Charif, 2017 .

REGIOSELECTIVITY OF HETERO DIELS–ALDER REACTIONS BETWEEN 1-AZA-1,3-BUTADIENE DERIVATIVES AND DIMETHYLVINYLAMINE: A THEORETICAL INVESTIGATION

S. Mekelleche, Wafaa Benchouk, H. Chemouri, 2006 .

AN ANALYSIS OF THE REGIOSELECTIVITY IN HETERO DIELS–ALDER REACTIONS USING DFT-BASED REACTIVITY INDEXES

S. Mekelleche, H. Chemouri, 2006 .

Theoretical insight into the substituent effects on the antioxidant properties of 8-hydroxyquinoline derivatives in gas phase and in polar solvents

S. Mekelleche, Anes El-Hadj Saïd, Taki Eddine Ahmed Ardjani, 2018 .

Nonlinear optical activity of imino-dyes with furan, thiophene or thiazole moieties as π-conjugated bridge: a computational investigation

S. Mekelleche, Lamia Kara Zaitri, 2020 .

Understanding the role of the Lewis acid catalyst on the 1,3-dipolar cycloaddition of N-benzylideneaniline N-oxide with acrolein: a DFT study

L. Domingo, S. Mekelleche, Wafaa Benchouk, 2007 .

Theoretical investigation and molecular docking approach on the antioxidant activity of Schiff bases and their tautomers

S. Mekelleche, Ahmed Taki Eddine Ardjani, 2017 .

Elucidation of the substitutent effects on the reaction pathway of the cycloaddition of 1,3-diazabuta-1,3-dienes with ketenes using DFT-based reactivity indexes

S. Mekelleche, H. Chemouri, 2007 .

Elucidation of the regioselectivity in Diels–Alder reactions by means of theoretical approaches

R. Benhabib, S. Mekelleche, 2004 .

On the importance of hydrogen bonding in the promotion of Diels–Alder reactions of unactivated aldehydes: a computational study

S. Mekelleche, H. Chemouri, 2014 .

2-Mercapto-1-methylimidazole as corrosion inhibitor for copper in hydrochloric acid

O. Benali, Y. Harek, S. Mekelleche, 2006 .

Regio- and diastereoselectivity of the 1,3-dipolar cycloaddition of α-aryl nitrone with methacrolein. A theoretical investigation

S. Mekelleche, Wafaa Benchouk, 2015 .

Prediction of the reactivity of 2(5H)-furanones as potential dienophiles in Diels–Alder reactions using philicity indexes

D. Villemin, S. Mekelleche, Wafaa Benchouk, 2007 .

Understanding the kinetic solvent effects on the 1,3‐dipolar cycloaddition of benzonitrile N‐oxide: a DFT study

L. Domingo, B. Silvi, S. Mekelleche, 2011 .

Understanding the regio- and chemoselective polar [3+2] cycloaddition of the Padwa carbonyl ylides with α-methylene ketones. A DFT study

L. Domingo, S. Mekelleche, M. Aurell, 2009 .

Quantitative conformational stability host-guest complex of Carvacrol and Thymol with β-cyclodextrin: a theoretical investigation

A. Guendouzi, S. Mekelleche, H. Brahim, 2017, Journal of Inclusion Phenomena and Macrocyclic Chemistry.

Influence of substitution of phenyl group by naphthyl in a diphenylthiourea molecule on corrosion inhibition of cold-rolled steel in 0.5 M H2SO4

O. Benali, L. Larabi, Y. Harek, 2006 .

Theoretical study of the structure, spectroscopic properties and anti-cancer activity of tetrahydrochromeno[4,3-b]quinolines

S. Mekelleche, Ahmed Taki Eddine Ardjani, 2015 .

Theoretical study of the regio- and stereoselectivity of the intramolecular Povarov reactions yielding 5H-chromeno[2,3-c] acridine derivatives

L. Domingo, S. Mekelleche, M. Aurell, 2016 .

Theoretical Investigation of the Kinetic Effect of the 1-Ethylpyridinium Trifluoroacetate Ionic Liquid in the Acceleration of Diels–Alder Reactions of Isoprene with Acrylic Acid and Acrylonitrile

S. Mekelleche, H. Chemouri, 2017 .

Antioxidant activity of Trolox derivatives toward methylperoxyl radicals: thermodynamic and kinetic theoretical study

S. Mekelleche, Anes El-hadj Saїd, 2021, Theoretical Chemistry Accounts.

Computational study of linear and nonlinear optical properties of substituted thiophene imino dyes using long-range corrected hybrid DFT methods

S. Mekelleche, Lamia Kara Zaitri, 2020, Molecular Physics.

Theoretical analysis of the regioselectivity of 1,3-dipolar cycloaddition of C-(methoxycarbonyl)-N-methyl with methyl acrylate and vinyl acetate

S. Mekelleche, Wafaa Benchouk, 2008 .

Understanding the Influence of the Trifluoromethyl Group on the Selectivities of the [3+2] Cycloadditions of Thiocarbonyl S ‐methanides with α,β‐Unsaturated Ketones. A MEDT study

L. Domingo, M. Ríos‐Gutiérrez, S. Mekelleche, 2020 .

Understanding the regioselectivity of the copper(I)- and ruthenium(II)- catalyzed [3 + 2] cycloadditions of azido derivative of ribose with terminal alkyne: a theoretical study

S. Mekelleche, Wafaa Benchouk, Youcef Yousfi, 2021, Theoretical Chemistry Accounts.

Correlation of aqueous pKa values of carbon acids with theoretical descriptors: A DFT study

D. Villemin, N. Mora-Diez, S. Mekelleche, 2007 .

Theoretical study of the mechanism and regioselectivity of the 1,3-dipolar cycloaddition of diazomethane with methyl acrylate using theoretical approaches

S. Mekelleche, Wafaa Benchouk, 2008 .

Theoretical study of the complex reaction of O(3P) with trans-2-butene

N. Mora-Diez, S. Mekelleche, J. R. Álvarez-Idaboy, 2013, Theoretical Chemistry Accounts.

Prediction of the chemo- and regioselectivity of Diels–Alder reactions of o-benzoquinone derivatives with thiophenes by means of DFT-based reactivity indices

S. Mekelleche, A. Ghomri, 2014 .

Calculation of the one‐electron two‐center integrals over Slater‐type orbitals by means of the ellipsoidal coordinates method

S. Mekelleche, A. Baba-Ahmed, 1997 .

Unified analytical treatment of one-electron two-center integrals with noninteger n Slater-type orbitals

S. Mekelleche, A. Baba-Ahmed, 2000 .

A Density Functional Theory Study of the Adsorption of 2-Cyclohexenone on Rh(111)

P. Hoggan, A. Bouferguene, S. Mekelleche, 2014 .

DFT and TD-DFT study on quadratic NLO response and optoelectronic activity in novel Y-shaped imidazole-based push-pull chromophores

S. Mekelleche, Lamia Kara Zaitri, 2021, Journal of Molecular Modeling.

Reactivity and regioselectivity of five-membered heterocycles in electrophilic aromatic substitution: A theoretical investigation

S. Mekelleche, A. Ghomri, 2010 .

Density functional theory study of the regio‐ and stereoselectivity of diels–alder reactions of 5‐Aryl‐2‐pyrones

S. Mekelleche, H. Chemouri, 2012 .

EFFECT OF LEWIS ACID CATALYSTS ON THE POSITIONAL SELECTIVITY OF THE ELECTROPHILIC AROMATIC SUBSTITUTION ON α-SUBSTITUTED THIOPHENES: A CONCEPTUAL DFT INVESTIGATION

S. Mekelleche, A. Ghomri, 2011 .