Publications du LRS

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  • Chapitre d'ouvrage

Electrochimie pour la corrosion assistée mécaniquement, concepts, essais, modélisation et cas étudiés

Sabrina Marcelin, Bernard Normand, Roland Oltra, Vincent Vivier

Couplage « mécanique – microstructure – corrosion », Concepts, essais, modélisation et cas concrets, 2018. ⟨hal-04885220⟩

  • Article dans une revue

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

Albert Rimola, Dominique Costa, Mariona Sodupe, Jean-François Lambert, Piero Ugliengo

Chemical Reviews, 2013, 113 (6), pp.4216-4313. ⟨10.1021/cr3003054⟩. ⟨hal-00836288⟩

  • Article dans une revue

Quantitative Investigation of MgO Bronsted Basicity: DFT, IR, and Calorimetry Study of Methanol Adsorption

Hugo Petitjean, Konstantin Tarasov, Francoise Delbecq, Philippe Sautet, Jean-Marc Krafft, Philippe Bazin, Maria Cristina Paganini, Elio Giamello, Michel Che, Helene Lauron-Pernot, Guylene Costentin

The adsorption geometries, energies, and vibrational frequencies of methanol on MgO defective surfaces have been calcd. by periodic DFT simulations. The results are very comparable with those obtained with water and are also in very good accordance with microcalorimetry and IR expts. At low…

Journal of Physical Chemistry C, 2010, 114 (7), pp.3008-3016. ⟨10.1021/jp909354p⟩. ⟨hal-00604791⟩