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Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density
Corentin Lefebvre
,
Gaëtan Rubez
,
Hassan Khartabil
,
Jean-Charles Boisson
,
Julia Contreras-García
,
et al.
Journal articles
hal-02505160v1
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Fouille de Données Complexes - FDC 2016
Cyril de Runz
,
Cécile Favre
,
Germain Forestier
,
Camille Kurtz
Revue des Nouvelles Technologies de l'Information, RNTI-E-31, Editions RNTI, 2016
Special issue
hal-02563690v1
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Micromolding-based encapsulation of mesenchymal stromal cells in alginate for intraarticular injection in osteoarthritis
Fabien Nativel
,
Audrey Smith
,
Jeremy Boulestreau
,
Charles Lépine
,
Julie Baron
,
et al.
Journal articles
hal-04072260v1
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GPU accelerated implementation of NCI calculations using promolecular density
Gaëtan Rubez
,
Jean-Matthieu Etancelin
,
Xavier Vigouroux
,
Michael Krajecki
,
Jean-Charles Boisson
,
et al.
Journal articles
hal-01497623v1
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The Independent Gradient Model: a new approach for probing strong and weak interactions in molecules from wave function calculations
Corentin Lefebvre
,
Hassan Khartabil
,
Jean-Charles Boisson
,
Julia Contreras-García
,
Jean-Philip Piquemal
,
et al.
Journal articles
hal-03377532v1
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A New Way for Probing Bond Strength
J. Klein
,
H. Khartabil
,
J.C. Boisson
,
J. Contreras-Garcia
,
Jean-Philip Piquemal
,
et al.
Journal articles
hal-02377737v1
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Direct minimization: Alternative to the traditional L 2 norm to derive partial atomic charges
Thomas Haschka
,
Eric Hénon
,
Christophe Jaillet
,
Laurent Martiny
,
Catherine Etchebest
,
et al.
Journal articles
hal-02166721v1
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Pyclen-based Gd complex with ionisable side-chain as a contrastophore for the design of hypersensitive MRI nanoprobes: Synthesis and relaxation studies
Fabienne Dioury
,
Maité Callewaert
,
Cyril Cadiou
,
Céline Henoumont
,
Michael Molinari
,
et al.
Journal articles
hal-03435946v1
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Development of the first model of a phosphorylated, ATP/Mg 2+ -containing B-Raf monomer by molecular dynamics simulations: a tool for structure-based design
Viola Previtali
,
Cristina Trujillo
,
Jean-Charles Boisson
,
Hassan Khartabil
,
Eric Henon
,
et al.
Journal articles
hal-02505102v1
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A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach
Erna Wieduwilt
,
Jean-Charles Boisson
,
Giancarlo Terraneo
,
Eric Hénon
,
Alessandro Genoni
Journal articles
hal-03114658v1
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Modélisation et résolution par métaheuristiques coopératives : de l'atome à la séquence protéique
Jean-Charles Boisson
Theses
tel-00842054v1
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An Atomic Decomposition Scheme of Noncovalent Interactions applied to Host-Guest Assemblies
Miguel Ponce-Vargas
,
Corentin Lefebvre
,
Jean-Charles Boisson
,
Eric Hénon
Journal articles
hal-02429354v1
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