Works matching AU Semmeq, Abderrahmane

Results: 12

Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04774-5

By:

Bede, Lucie Affoue;
Koffi, Alain Kouassi;
Beke, Fred-Lawson Ekozias Digre;
Semmeq, Abderrahmane;
Badawi, Michael

Publication type:

Article

Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration.

Published in:

Molecules, 2021, v. 26, n. 18, p. 5486, doi. 10.3390/molecules26185486

By:

Hessou, Etienne P.;
Bédé, Lucie A.;
Jabraoui, Hicham;
Semmeq, Abderrahmane;
Badawi, Michael;
Valtchev, Valentin

Publication type:

Article

Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways.

Published in:

ChemPlusChem, 2021, v. 86, n. 10, p. 1426, doi. 10.1002/cplu.202100323

By:

Semmeq, Abderrahmane;
Badawi, Michael;
Dziurla, Marie‐Antoinette;
Ouaskit, Said;
Monari, Antonio

Publication type:

Article

Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation.

Published in:

International Journal of Chemical Engineering (1687806X), 2022, p. 1, doi. 10.1155/2022/3181963

By:

Djellali, Souad;
Touati, Amani;
Semmeq, Abderrahmane;
Kebaili, Maya;
Badawi, Michael;
Bonilla-Petriciolet, Adrián

Publication type:

Article

In silico investigations of some Cyperus rotundus compounds as potential anti-inflammatory inhibitors of 5-LO and LTA4H enzymes.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 22, p. 11571, doi. 10.1080/07391102.2021.1960197

By:

Fenanir, Fares;
Semmeq, Abderrahmane;
Benguerba, Yacine;
Badawi, Michael;
Dziurla, Marie-Antoinette;
Amira, Smain;
Laouer, Hocine

Publication type:

Article

Effect of the main constituents of Pistacia lentiscus leaves against the DPPH radical and xanthine oxidase: experimental and theoretical study.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 20, p. 9870, doi. 10.1080/07391102.2021.1936182

By:

Boucheffa, Saliha;
Sobhi, Widad;
Attoui, Ayoub;
Selli, Serkan;
Kelebek, Hasim;
Semmeq, Abderrahmane;
Benguerba, Yacine

Publication type:

Article

Calculations of the Structural, Elastic, Magnetic, and Electronic Properties of the New Compound BaZr0.5Mn0.5O3 with Tetragonal Structure.

Published in:

Journal of Superconductivity & Novel Magnetism, 2018, v. 31, n. 10, p. 3339, doi. 10.1007/s10948-018-4594-y

By:

Temmar, Fatma;
Boudali, Abdelkader;
Driss Khodja, Fatima;
Moujri, Hayat;
Semmeq, Abderrahmane

Publication type:

Article

Electronic structure and optical properties of isolated and TiO2‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2530, doi. 10.1002/jcc.26027

By:

Daoudi, Syrine;
Semmeq, Abderrahmane;
Badawi, Michael;
Assfeld, Xavier;
Arfaoui, Youssef;
Pastore, Mariachiara

Publication type:

Article

DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 49, p. 11340, doi. 10.1002/chem.202002025

By:

Semmeq, Abderrahmane;
Badawi, Michael;
Hasnaoui, Abdellatif;
Ouaskit, Said;
Monari, Antonio

Publication type:

Article

Cover Feature: Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations (Chem. Eur. J. 68/2019).

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 68, p. 15427, doi. 10.1002/chem.201903862

By:

Semmeq, Abderrahmane;
Monari, Antonio;
Badawi, Michael;
Ouaskit, Said

Publication type:

Article

Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 68, p. 15525, doi. 10.1002/chem.201902462

By:

Semmeq, Abderrahmane;
Monari, Antonio;
Badawi, Michael;
Ouaskit, Said

Publication type:

Article

On the Local Structure of Water Surrounding Inorganic Anions Within Layered Double Hydroxides.

Published in:

Molecules, 2025, v. 30, n. 8, p. 1678, doi. 10.3390/molecules30081678

By:

Semmeq, Abderrahmane;
Anand, Kanika;
Carof, Antoine;
Bastida, Adolfo;
Ingrosso, Francesca

Publication type:

Article

Works matching AU Semmeq, Abderrahmane

Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory.

Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration.

Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways.

Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation.

In silico investigations of some Cyperus rotundus compounds as potential anti-inflammatory inhibitors of 5-LO and LTA4H enzymes.

Effect of the main constituents of Pistacia lentiscus leaves against the DPPH radical and xanthine oxidase: experimental and theoretical study.

Calculations of the Structural, Elastic, Magnetic, and Electronic Properties of the New Compound BaZr<sub>0.5</sub>Mn<sub>0.5</sub>O<sub>3</sub> with Tetragonal Structure.

Electronic structure and optical properties of isolated and TiO<sub>2</sub>‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT.

DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets.

Cover Feature: Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations (Chem. Eur. J. 68/2019).

Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations.

On the Local Structure of Water Surrounding Inorganic Anions Within Layered Double Hydroxides.