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2020 – today
- 2024
[j8]Roumaissa Khelifi, Nadjia Latelli
, Zoulikha Charifi, Christophe Morell, Henry Chermette:
Predicting the activity of methoxyphenol derivatives antioxidants: II - Importance of the nature of the solvent on the mechanism, a DFT study. J. Comput. Chem. 45(12): 886-897 (2024)- [j7]Guillaume Hoffmann, Frédéric Guégan, Vanessa Labet, Laurent Joubert, Henry Chermette, Christophe Morell, Vincent Tognetti:
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns. J. Comput. Chem. 45(20): 1716-1726 (2024) - 2023
- [j6]Chafia Sobhi, Lynda Merzoud, Souad Bouasla, Abdelmalek Khorief Nacereddine, Christophe Morell, Henry Chermette:
Understanding the mechanism and regio- and stereo selectivity of [3 + 2] cycloaddition reactions between substituted azomethine ylide and 3, 3, 3-trifluoro-1-nitroprop-1-ene, within the molecular electron density theory. J. Comput. Chem. 44(12): 1208-1220 (2023) - 2021
- [j5]Jorge I. Martínez-Araya, Christophe Morell:
The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal-organic Mo-Oxo catalyst. J. Comput. Chem. 42(16): 1118-1125 (2021) - [j4]Abdelmalek Khorief Nacereddine, Lynda Merzoud, Christophe Morell, Henry Chermette:
A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa-Diels-Alder cycloaddition of substituted diene with benzaldehyde. J. Comput. Chem. 42(18): 1296-1311 (2021) - [j3]Lynda Merzoud, Frédéric Guégan, Henry Chermette, Christophe Morell:
Understanding the intermolecular Diels-Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints. J. Comput. Chem. 42(19): 1364-1372 (2021)
2010 – 2019
- 2019
- [j2]Walid Lamine, Salima Boughdiri, Lorraine Christ, Christophe Morell, Henry Chermette:
Coordination chemistry of Zn2+ with Sal(ph)en ligands: Tetrahedral coordination or penta-coordination? a DFT analysis. J. Comput. Chem. 40(5): 717-725 (2019) - 2015
- [j1]Vincent Tognetti, Christophe Morell, Laurent Joubert:
Quantifying electro/nucleophilicity by partitioning the dual descriptor. J. Comput. Chem. 36(9): 649-659 (2015)
Coauthor Index
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