Publications by authors named "Christophe Morell"

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E
Electrical analogy between a capacitor and the condensed linear response function.
Rémi Grincourt, Olivier Aroule, Christophe Morell, Henry Chermette, Guillaume Hoffmann

J Mol Model· November 2025

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Chemical reactivity from linear response eigenfunctions and eigenvalues.
Rémi Grincourt, Guillaume Hoffmann, Frédéric Guégan, Vincent Tognetti, Laurent Joubert, Christophe Morell

J Chem Phys· October 2025

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A Conceptual Density Functional Theory-Based Maximum Nucleophilicity Principle.
Olivier Aroule, Christophe Morell, Henry Chermette, Guillaume Hoffmann

J Phys Chem A· September 2025

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Determining the Factors Accounting for Reaction Selectivity: A Relative Energy Gradient - Interacting Quantum Atoms and Natural Bonding Orbitals Study.
Aël Cador, Christophe Morell, Vincent Tognetti, Laurent Joubert, Paul L A Popelier

Chemphyschem· August 2024

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Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns.
Guillaume Hoffmann, Frédéric Guégan, Vanessa Labet, Laurent Joubert, Henry Chermette, Christophe Morell

J Comput Chem· July 2024

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Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach.
Guillaume Hoffmann, Henry Chermette, Christophe Morell

J Mol Model· June 2024

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Predicting the activity of methoxyphenol derivatives antioxidants: II-Importance of the nature of the solvent on the mechanism, a DFT study.
Roumaissa Khelifi, Nadjia Latelli, Zoulikha Charifi, Christophe Morell, Henry Chermette

J Comput Chem· May 2024

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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.
Chafia Sobhi, Lynda Merzoud, Souad Bouasla, Abdelmalek Khorief Nacereddine, Christophe Morell

J Comput Chem· May 2023

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Insight into the Varying Reactivity of Different Catalysts for CO Cycloaddition into Styrene Oxide: An Experimental and DFT Study.
Angelo Pio Sebaaly, Hugo Dias, Lorraine Christ, Lynda Merzoud, Henry Chermette, Christophe Morell

Int J Mol Sci· January 2023

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Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate.
Noemi Hernandez-Haro, Christian Solis-Calero, Rodrigo Casasnovas, Christophe Morell, Andre Grand

Int J Mol Sci· September 2022

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Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles.
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E A Chapman, Shubin Liu, Christophe Morell

Front Chem· July 2022

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Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents.
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E A Chapman, Shubin Liu, Christophe Morell

Front Chem· June 2022

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Reactivity and a Charge-Transfer Model Analysis in Aminopolycarboxylic-Metal Complexes.
Nawel Redjem, Salima Lakehal, Aicha Lakehal, Christophe Morell, Lynda Merzoud

Inorg Chem· March 2022

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Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon-Halogen Bonds.
Sébastien Menant, Frédéric Guégan, Vincent Tognetti, Lynda Merzoud, Laurent Joubert, Christophe Morell

Molecules· October 2021

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A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa-Diels-Alder cycloaddition of substituted diene with benzaldehyde.
Abdelmalek Khorief Nacereddine, Lynda Merzoud, Christophe Morell, Henry Chermette

J Comput Chem· July 2021

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Understanding the intermolecular Diels-Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints.
Lynda Merzoud, Frédéric Guégan, Henry Chermette, Christophe Morell

J Comput Chem· July 2021

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A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle.
Emmanuelle Bignon, Natacha Gillet, Tao Jiang, Christophe Morell, Elise Dumont

J Phys Chem Lett· July 2021

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The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal-organic Mo-Oxo catalyst.
Jorge I Martínez-Araya, Christophe Morell

J Comput Chem· June 2021

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Nucleosomal embedding reshapes the dynamics of abasic sites.
Emmanuelle Bignon, Victor E P Claerbout, Tao Jiang, Christophe Morell, Natacha Gillet

Sci Rep· October 2020

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A statistical thermodynamics view of electron density polarisation: application to chemical selectivity.
Frédéric Guégan, Vincent Tognetti, Jorge I Martínez-Araya, Henry Chermette, Lynda Merzoud, Christophe Morell

Phys Chem Chem Phys· October 2020

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Substituent Effect on the Himbert Intramolecular Arene/Allene Diels-Alder Reaction: NBO Analysis and State Specific Dual Descriptors.
Lynda Merzoud, Amar Saal, Christophe Morell, Henry Chermette

J Phys Chem A· December 2019

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Raman spectroscopy combined with advanced chemometric methods: A new approach for detergent deformulation.
Yohann Clément, Alexandra Gaubert, Anne Bonhommé, Pedro Marote, Ashley Mungroo, Christophe Morell

Talanta· April 2019

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Wetting the lock and key enthalpically favours polyelectrolyte binding.
Emeric Jeamet, Jean Septavaux, Alexandre Héloin, Marion Donnier-Maréchal, Melissa Dumartin, Christophe Morell

Chem Sci· January 2019

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Unexpected Structure of a Helical N -Schiff-Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies.
Walid Lamine, Salima Boughdiri, Erwan Jeanneau, Corinne Sanglar, Christophe Morell

Chemphyschem· November 2018

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Combined QTAIM and ETS-NOCV investigation of the interactions in ClM[PhB(NBu)] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2).
Salima Lakehal, Aicha Lakehal, Malika Bouchagour, Christophe Morell, Henry Chermette

J Mol Model· October 2018

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