Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Lynda Merzoud"'
Autor:
Angelo Pio Sebaaly, Hugo Dias, Lorraine Christ, Lynda Merzoud, Henry Chermette, Guillaume Hoffmann, Christophe Morell
Publikováno v:
International Journal of Molecular Sciences, Vol 24, Iss 3, p 2123 (2023)
The cycloaddition of CO2 into epoxides to form cyclic carbonates is a highly sought-after reaction for its potential to both reduce and use CO2, which is a greenhouse gas. In this paper, we present experimental and theoretical studies and a mechanist
Externí odkaz:
https://doaj.org/article/91f4abf295974a0db5f1dab1e0159cbf
Autor:
Sébastien Menant, Frédéric Guégan, Vincent Tognetti, Lynda Merzoud, Laurent Joubert, Henry Chermette, Christophe Morell
Publikováno v:
Molecules, Vol 26, Iss 20, p 6218 (2021)
Electronic effects (inductive and mesomeric) are of fundamental importance to understand the reactivity and selectivity of a molecule. In this article, polarisation temperature is used as a principal index to describe how electronic effects propagate
Externí odkaz:
https://doaj.org/article/9209f730009a465492ff0311739e5f87
Autor:
Chafia Sobhi, Lynda Merzoud, Souad Bouasla, Abdelmalek Khorief Nacereddine, Christophe Morell, Henry Chermette
Publikováno v:
Journal of Computational Chemistry. 44:1208-1220
Publikováno v:
Conceptual Density Functional Theory. :75-91
Autor:
Djamel Taharchaouche, Nadjia Latelli, Hafida Merouani, Boussebbat Wahiba, Naima Mechehoud, Nadia Ouddai, Christophe Morell, Lynda Merzoud, Henry Chermette
DFT reactivity descriptors, the ultraviolet-visible spectra and hydrolysis mechanism of three cationic dyes (Malachite Green (MG), Brilliant Green (BG) and Ethyl Green (EG)) are performed with several exchange-correlation functional (global GGA, hybr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9bf51673afd46df14a04b68442bf9c12
https://hal-cnrs.archives-ouvertes.fr/hal-03917879
https://hal-cnrs.archives-ouvertes.fr/hal-03917879
Publikováno v:
Chemical Reactivity in Confined Systems. :99-112
Autor:
Lynda Merzoud, Fatima Mechachti, Aicha Lakehal, Christophe Morell, Salima Lakehal, Henry Chermette
Publikováno v:
New Journal of Chemistry
New Journal of Chemistry, Royal Society of Chemistry, 2021, 45 (39), pp.18366-18378. ⟨10.1039/d1nj03298d⟩
New Journal of Chemistry, Royal Society of Chemistry, 2021, 45 (39), pp.18366-18378. ⟨10.1039/d1nj03298d⟩
The complexation of transition metals with a rather new aminopolycarboxilic ligand, the glutamic N,N-bis(carboxymethyl) acid (GLDA) is investigated using the density functional at the PBE/TPZ level of theory. In order to predict the selectivity of me
Publikováno v:
New Journal of Chemistry
New Journal of Chemistry, Royal Society of Chemistry, 2021, 45, pp.13451-13462. ⟨10.1039/D1NJ01996A⟩
New Journal of Chemistry, Royal Society of Chemistry, 2021, 45, pp.13451-13462. ⟨10.1039/D1NJ01996A⟩
Density functional theory calculations at the B3LYP level are performed to theoretically investigate the antioxidant properties of 30 thiaflavan compounds. The main theoretical parameters, such as the bond dissociation enthalpy, ionization potential,
Autor:
Ahlem Khireddine, Mebarek Boukelkoul, Yusuf Atalay, Ömer Tamer, Davut Avcɩ, Lynda Merzoud, Henry Chermette
Publikováno v:
ChemistrySelect. 7
Autor:
Alejandro Toro-Labbé, Lynda Merzoud, Jorge Ignacio Martínez-Araya, Frédéric Guégan, Henry Chermette, Vincent Tognetti, Christophe Morell
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (41), pp.23553-23562. ⟨10.1039/d0cp03228j⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22 (41), pp.23553-23562. ⟨10.1039/d0cp03228j⟩
This article is part of the themed collection: 2020 PCCP HOT Articles; International audience; A fundamental link between conceptual density functional theory and statistical thermodynamics is herein drawn, showing that intermolecular electrostatic i