Browsing by Author " Joubert, Laurent"

Now showing 1 - 3 of 3
  • Thumbnail Image
    Item
    Atomic decomposition of conceptual DFT descriptors : application to proton transfer reactions
    (2015) Inostroza Rivera, Ricardo; Yahia Ouahmed, Meziane; Tognetti, Vincent; Joubert, Laurent; Herrera Pisani, Bárbara Andrea; Toro Labbé, Alejandro
  • No Thumbnail Available
    Item
    Chemical reactivity from linear response eigenfunctions and eigenvalues
    (2025) Grincourt, Rémi ; Hoffmann, Guillaume ; Guégan, Frédéric ; Tognetti, Vincent ; Joubert, Laurent; Chermette, Henry; Toro Labbé, Alejandro; Morell, Christophe
    The 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.
  • Thumbnail Image
    Item
    Insights 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