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HALathon 2021 UPPA

Vos documents déjà déposés

# Type Année Titre doi Notice HAL accès HAL label OA
1 ART 2014 Modéliser et simuler la complexité de la Chimie Le défi de la chimie théorique hal-01081741 fichier
2 ART 2007 A Comparison of Two Methods for Selecting Vibrational Configuration Interaction Spaces on a Heptatomic System: Ethylene Oxyde 10.1063/1.2795711 hal-00151806 fichier
3 ART 2006 Gradient or statistical copolymers by batch nitroxide mediated polymerization: effect of styrene/methyl acrylate feed 10.1039/B515879F hal-00069056 fichier istex
4 ART 1998 Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium 10.1088/0953-8984/10/48/017 hal-03225279 fichier openaccess
5 ART 1996 Lattice dynamics of magnesium using pseudopotential and ab initio Hartree-Fock approaches 10.1103/PhysRevB.54.6054 hal-03225281 fichier
6 ART 1992 Performance of a gauge-invariant method on calculated dynamic polarizabilities 10.1103/PhysRevA.45.6263 hal-01598788 fichier
7 UNDEFINED 2003 Least-squares fitting approach using energy, gradient and Hessian data to obtain an accurate quartic force field : Application to H2O and H2CO hal-00128312

label OA

 arxiv

Références complètes

  1. Gilberte Chambaud, C. Pouchan. Modéliser et simuler la complexité de la Chimie Le défi de la chimie théorique. L'Actualité Chimique, Société chimique de France, 2014, Février-Mars 2014, 382-383, pp.7. ⟨hal-01081741⟩
  2. Didier Bégué, Neil Gohaud, Claude Pouchan, Patrick Cassam-Chenaï, Jacques Liévin. A Comparison of Two Methods for Selecting Vibrational Configuration Interaction Spaces on a Heptatomic System: Ethylene Oxyde. Journal of Chemical Physics, American Institute of Physics, 2007, 127, http://dx.doi.org/10.1063/1.2795711. ⟨10.1063/1.2795711⟩. ⟨hal-00151806⟩
  3. Khaled Karaky, Eve Péré, Claude Pouchan, Hélène Garay, Abdel Khoukh, et al.. Gradient or statistical copolymers by batch nitroxide mediated polymerization: effect of styrene/methyl acrylate feed. New Journal of Chemistry, Royal Society of Chemistry, 2006, 30, pp.698-705. ⟨10.1039/B515879F⟩. ⟨hal-00069056⟩
  4. Isabelle Baraille, M Causà, F Marinelli, Claude Pouchan. Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium. Journal of Physics: Condensed Matter, IOP Publishing, 1998, 10 (48), pp.10969-10977. ⟨10.1088/0953-8984/10/48/017⟩. ⟨hal-03225279⟩
  5. F. Marinelli, M. Roche, Isabelle Baraille, Claude Pouchan. Lattice dynamics of magnesium using pseudopotential and ab initio Hartree-Fock approaches. Physical Review B, American Physical Society, 1996, 54 (9), pp.6054-6057. ⟨10.1103/PhysRevB.54.6054⟩. ⟨hal-03225281⟩
  6. M. Rérat, M. MÉrawa, Claude Pouchan. Performance of a gauge-invariant method on calculated dynamic polarizabilities. Physical Review A, American Physical Society 1992, 45 (9), pp.6263-6267. ⟨10.1103/PhysRevA.45.6263⟩. ⟨hal-01598788⟩
  7. Philippe Carbonniere, Didier Begue, Alain Dargelos, Claude Pouchan. Least-squares fitting approach using energy, gradient and Hessian data to obtain an accurate quartic force field : Application to H2O and H2CO. 2003. ⟨hal-00128312⟩