logo-hal

HALathon 2021 UPPA

Vos documents déjà déposés

# Type Année Titre doi Notice HAL accès HAL label OA
1 ART 2012 The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling 10.1002/qua.23286 hal-00713263 fichier openaccess
2 ART 2011 Slowing down of water dynamics in disaccharide aqueous solutions 10.1016/j.jnoncrysol.2010.05.092 hal-01567167

label OA

 arxiv
3 ART 2011 DL_POLY_2 adaptations for solvation studies 10.1080/08927022.2010.517531 hal-03225298 fichier
4 ART 2011 Diffusion Of Indigo Molecules Inside The Palygorskite Clay Channels 10.1557/opl.2011.924 hal-00717741 fichier arxiv
5 ART 2010 Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite 10.1063/1.3314286 hal-03225305 fichier
6 ART 2010 Association of indigo with zeolites for improved colour stabilization 10.1366/000370210792973622 hal-00717732 fichier arxiv
7 ART 2008 Possible Artifacts of Fluorescence of Dyes in Concentrated Materials: Comment on “Highly Fluorescent Rhodamine B Nanoparticles Entrapped in Hybrid Glasses” 10.1021/la702291h hal-03227498 fichier istex
8 ART 2007 Slow dynamics in glass-forming materials 10.1080/08927020600900329 hal-00514999 fichier
9 ART 2007 How do trehalose, maltose, and sucrose influence some structural and dynamical properties of lysozyme? Insight from molecular dynamics simulations 10.1021/jp071946z hal-01567173

label OA

 arxiv
10 ART 2007 Exploring conformational energy landscape of glassy disaccharides by CPMAS 13C NMR and DFT/GIAO simulations. II. Enhanced molecular flexibility in amorphous trehalose. 10.1063/1.2409934 hal-00080175 fichier arxiv
11 ART 2007 Exploring conformational energy landscape of glassy disaccharides by CPMAS 13C NMR and DFT/GIAO simulations. I. Methodological aspects. 10.1063/1.2409935 hal-00080174 fichier arxiv
12 ART 2007 Molecular Simulation of Solid-Solid Phase Transitions 10.1080/08927020600863022 hal-00514993 fichier openaccess
13 ART 2005 How homogeneous are the trehalose, maltose, and sucrose water solutions? An insight from molecular dynamics simulations 10.1021/jp0468657 hal-01567180

label OA

 arxiv
14 ART 2004 Coherent Electronic Coupling versus Localization in Individual Molecular Dimers 10.1103/PhysRevLett.92.103001 hal-01567185

label OA

 openaccess
15 ART 2004 Does the interaction potential determine both the fragility of a liquid and the vibrational properties of its glassy state? 10.1103/PhysRevLett.93.105502 hal-01567184

label OA

 arxiv
16 ART 2002 Investigation of molecular dimers by ensemble and single molecule spectroscopy 10.1016/S0022-2313(02)00247-8 hal-01567189

label OA

 openaccess
17 REPORT 2013 Extensions of the Siesta DFT Code for Simulation of Molecules hal-00787088 fichier arxiv
18 UNDEFINED 2010 Revisiting Maya Blue and Designing Hybrid Pigments by Archaeomimetism hal-00495128 fichier arxiv

Références complètes

  1. Patrice Bordat, Didier Bégué, Ross Brown, Alain Marbeuf, Henri Cardy, et al.. The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling. International Journal of Quantum Chemistry, Wiley, 2012, 112 (13), pp.2578-2584. ⟨10.1002/qua.23286⟩. ⟨hal-00713263⟩
  2. Adrien Lerbret, Frederic Affouard, Patrice Bordat, Alain Hédoux, Y. Guinet, et al.. Slowing down of water dynamics in disaccharide aqueous solutions. Journal of Non-Crystalline Solids, Elsevier, 2011, 357 (2), pp.695--699. ⟨10.1016/j.jnoncrysol.2010.05.092⟩. ⟨hal-01567167⟩
  3. P-A Cazade, Patrice Bordat, Isabelle Baraille, Ross Brown, W Smith, et al.. DL_POLY_2 adaptations for solvation studies. Molecular Simulation, Taylor & Francis, 2011, 37, pp.43 - 52. ⟨10.1080/08927022.2010.517531⟩. ⟨hal-03225298⟩
  4. Catherine Dejoie, Pauline Martinetto, Eric Dooryhee, Elsa van Eslande, Sylvie Blanc, et al.. Diffusion Of Indigo Molecules Inside The Palygorskite Clay Channels. Materials Research Society Symposia Proceedings, 2011, 1319, pp.mrsf10-1319-ww06-01. ⟨10.1557/opl.2011.924⟩. ⟨hal-00717741⟩
  5. Patrice Bordat, Pierre-André Cazade, Isabelle Baraille, Ross Brown. Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite. Journal of Chemical Physics, American Institute of Physics, 2010, 132, pp.094501/1-094501/8. ⟨10.1063/1.3314286⟩. ⟨hal-03225305⟩
  6. Catherine Dejoie, Pauline Martinetto, Eric Dooryhee, Elsa van Eslande, Sylvie Blanc, et al.. Association of indigo with zeolites for improved colour stabilization. Applied Spectroscopy, Society for Applied Spectroscopy, 2010, 64 (10), pp.1131-1138. ⟨10.1366/000370210792973622⟩. ⟨hal-00717732⟩
  7. Pierre-André Cazade, Patrice Bordat, Sylvie Blanc, Isabelle Baraille, Ross Brown. Possible Artifacts of Fluorescence of Dyes in Concentrated Materials: Comment on “Highly Fluorescent Rhodamine B Nanoparticles Entrapped in Hybrid Glasses”. Langmuir, American Chemical Society, 2008, 24, pp.2252 - 2257. ⟨10.1021/la702291h⟩. ⟨hal-03227498⟩
  8. Frederic Affouard, Patrice Bordat, Adrien Lerbret, Marc Descamps. Slow dynamics in glass-forming materials. Molecular Simulation, Taylor & Francis, 2007, 32 (12-13), pp.1057-1068. ⟨10.1080/08927020600900329⟩. ⟨hal-00514999⟩
  9. Adrien Lerbret, Patrice Bordat, Frederic Affouard, Alain Hédoux, Y. Guinet, et al.. How do trehalose, maltose, and sucrose influence some structural and dynamical properties of lysozyme? Insight from molecular dynamics simulations. Journal of Physical Chemistry B, American Chemical Society, 2007, 111 (31), pp.9410--9420. ⟨10.1021/jp071946z⟩. ⟨hal-01567173⟩
  10. Ronan Lefort, Patrice Bordat, Attilio Cesaro, Marc Descamps. Exploring conformational energy landscape of glassy disaccharides by CPMAS 13C NMR and DFT/GIAO simulations. II. Enhanced molecular flexibility in amorphous trehalose.. Journal of Chemical Physics, American Institute of Physics, 2007, 126 (1), pp.014510. ⟨10.1063/1.2409934⟩. ⟨hal-00080175⟩
  11. Ronan Lefort, Patrice Bordat, Attilio Cesaro, Marc Descamps. Exploring conformational energy landscape of glassy disaccharides by CPMAS 13C NMR and DFT/GIAO simulations. I. Methodological aspects.. Journal of Chemical Physics, American Institute of Physics, 2007, 126 (1), pp.014511. ⟨10.1063/1.2409935⟩. ⟨hal-00080174⟩
  12. Patrice Bordat, Alain Marbeuf, Ross Brown. Molecular Simulation of Solid-Solid Phase Transitions. Molecular Simulation, Taylor & Francis, 2007, 32 (12-13), pp.971-984. ⟨10.1080/08927020600863022⟩. ⟨hal-00514993⟩
  13. Adrien Lerbret, Patrice Bordat, Frederic Affouard, Michel Descamps, F. Migliardo. How homogeneous are the trehalose, maltose, and sucrose water solutions? An insight from molecular dynamics simulations. Journal of Physical Chemistry B, American Chemical Society, 2005, 109 (21), pp.11046--11057. ⟨10.1021/jp0468657⟩. ⟨hal-01567180⟩
  14. M. Lippitz, C.G. Hübner, T. Christ, H. Eichner, Patrice Bordat, et al.. Coherent Electronic Coupling versus Localization in Individual Molecular Dimers. Physical Review Letters, American Physical Society, 2004, 92 (10), pp.103001--1. ⟨10.1103/PhysRevLett.92.103001⟩. ⟨hal-01567185⟩
  15. Patrice Bordat, Frederic Affouard, Michel Descamps, K.L. Ngai. Does the interaction potential determine both the fragility of a liquid and the vibrational properties of its glassy state?. Physical Review Letters, American Physical Society, 2004, 93 (10), pp.105502--1--105502--4. ⟨10.1103/PhysRevLett.93.105502⟩. ⟨hal-01567184⟩
  16. Th. Christ, F. Petzke, Patrice Bordat, A. Herrmann, E. Reuther, et al.. Investigation of molecular dimers by ensemble and single molecule spectroscopy. Journal of Luminescence, Elsevier, 2002, 98 (1-4), pp.23--33. ⟨10.1016/S0022-2313(02)00247-8⟩. ⟨hal-01567189⟩
  17. Olivier Coulaud, Patrice Bordat, Pierre Fayon, Vincent Le Bris, Isabelle Baraille, et al.. Extensions of the Siesta DFT Code for Simulation of Molecules. [Research Report] RR-8221, INRIA. 2013, pp.25. ⟨hal-00787088⟩
  18. Catherine Dejoie, Eric Dooryhee, Pauline Martinetto, Sylvie Blanc, Patrice Bordat, et al.. Revisiting Maya Blue and Designing Hybrid Pigments by Archaeomimetism. 2010. ⟨hal-00495128⟩