Browsing by Author "Morell, Christophe"
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- ItemA Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction?(2012) Morell, Christophe; Herrera Pisani, Bárbara Andrea; Gutiérrez Oliva, Soledad; Ceron, Maria-Luisa; Grand, Andre; Toro Labbé, Alejandro
- ItemChemical reactivity from linear response eigenfunctions and eigenvalues(2025) Grincourt, Rémi ; Hoffmann, Guillaume ; Guégan, Frédéric ; Tognetti, Vincent ; Joubert, Laurent; Chermette, Henry; Toro Labbé, Alejandro; Morell, ChristopheThe atom-condensed linear response function matrix can be diagonalized, and the associated eigenvectors thus obtained form a complete basisset on which any density deformation can be projected. In this paper, one proposes to interpret these vectors as atom condensed ElectronDensity Deformation Modes. Each eigenvector represents a mode describing how electron density can deformed in response to an external potential perturbation. It is hypothesized that these modes can reveal the preferred direction or pattern of electron flow, helping identifying the reactive region of a molecule. A relationship between electron density polarization energy and hardness variation is also derived. Practical applications on organic reactions are provided.
- ItemInsights into the chemical meanings of the reaction electronic flux(2015) Morell, Christophe; Tognetti, Vincent; Bignon, Emmanuelle; Dumont, Elise; Hernandez Haro, Noemi; Herrera Pisani, Bárbara Andrea; Grand, André; Gutiérrez Oliva, Soledad; Joubert, Laurent; Toro Labbé, Alejandro; Chermette, Henry
- ItemRationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Delta f(r)(2008) Morell, Christophe; Ayers, Paul W.; Grand, André; Gutiérrez Oliva, Soledad; Toro Labbé, Alejandro
- ItemTheoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis(2008) Labet, Vanessa; Morell, Christophe; Grand, Andre; Toro Labbé, Alejandro
- ItemTheoretical study of the internal rotation of the hydroxylic group of the enol form of guanine(2003) Cadet, Jean; Grand, André; Morell, Christophe; Letelier, Jorge R.; Moncada, José Luis; Toro Labbé, Alejandro
- ItemTheoretical support for using the Delta f(r) descriptor(2006) Morell, Christophe; Grand, André; Toro Labbé, Alejandro