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HALathon 2021 UPPA

Les articles que vous pouvez déposer

# Année Titre Revue Lien éditeur / doi Notice HAL
1 2020 Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations Sustainable Energy & Fuels 10.1021/acs.energyfuels.0c02744 hal-03043502
2 2018 Impact of H-Bonds and Porphyrins on Asphaltene Aggregation As Revealed by Molecular Dynamics Simulations Energy and Fuels 10.1021/acs.energyfuels.8b01901 hal-02095392
3 2018 Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions Energy and Fuels 10.1021/acs.energyfuels.7b02728 hal-01781969
4 2017 Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds Journal of Physical Chemistry A 10.1021/acs.jpca.7b03903 hal-02429683
5 2016 Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms Energy and Fuels 10.1021/acs.energyfuels.6b01170 hal-01495764
6 2016 Investigation of the Effect of Sulfur Heteroatom on Asphaltene Aggregation. Energy and Fuels 10.1021/acs.energyfuels.6b00757 hal-01536056
7 2016 First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co) Surface Science 10.1016/j.susc.2016.01.004 hal-01495814
8 2015 Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling. Physical Chemistry Chemical Physics 10.1039/C4CP05215C hal-01536058
9 2015 Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra. Journal of Physical Chemistry C 10.1021/acs.jpcc.5b08427 hal-01536057
10 2013 Piezoelectricity of SrTiO3: an ab initio description. Physical Review B: Condensed Matter and Materials Physics (1998-2015) 10.1103/PhysRevB.88.035102 hal-01536063
11 2013 Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations. Journal of Chemical Physics 10.1063/1.4826647 hal-01536064
12 2012 First principles calculations of solid-solid interfaces: An application to conversion materials for lithium-ion batteries J. Mater. Chem. 10.1039/c2jm35078e hal-01499190
13 2012 Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes International Journal of Quantum Chemistry 10.1002/qua.23205 hal-01498388
14 2012 New investigations on the surface reactivity of layered lithium oxides Journal of Physical Chemistry C 10.1021/jp304293u hal-01498387
15 2011 Experimental (X-Ray Photoelectron Spectroscopy) and theoretical studies of benzene based organics intercalated into layered double hydroxide Solid State Sciences 10.1016/j.solidstatesciences.2011.05.007 hal-01503978
16 2010 Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4. Inorganic Chemistry 10.1021/ic1011499 hal-00634490
17 2010 Structural, electronic, elastic, and piezoelectric properties of alpha-quartz and MX O4 ( M=Al, Ga, Fe; X=P, As) isomorph compounds: A DFT study Physical Review B: Condensed Matter and Materials Physics (1998-2015) 10.1103/PhysRevB.81.045107 hal-01617909
18 2010 On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data. Journal of Chemical Physics 10.1063/1.3457483 hal-01536048
19 2009 A new route for local probing of inner interactions within a layered double hydroxide/benzene derivative hybrid material Physical Chemistry Chemical Physics 10.1039/b818730d hal-01504345
20 2009 Response of low quartz SiO2 to the presence of an external static electric field: A density functional theory study. Physical Review B: Condensed Matter and Materials Physics (1998-2015) 10.1103/PhysRevB.80.235131 hal-01536050
21 2009 First-principles study of the optical properties of BeO in its ambient and high-pressure phases. Journal of Physics and Chemistry of Solids 10.1016/j.jpcs.2009.03.013 hal-01536049
22 2008 Comment Possible Artifacts of Fluorescence of Dyes in Concentrated Materials: Comment on “Highly Fluorescent Rhodamine B Nanoparticles Entrapped in Hybrid Glasses” Langmuir 10.1021/la702291h hal-00390527
23 2008 Study of intercalated Ti atom in tetrahedral or octahedral sites of titanium disulfide (001) surfaces: Theoretical scanning tunneling microscopy images Journal of Chemical Physics 10.1063/1.2814243 hal-01498390
24 2007 Electronic and structural properties of Ti vacancies on the (001) surface of TiS2: Theoretical scanning tunneling microscopy images Journal of Chemical Physics 10.1063/1.2483592 hal-01498391
25 2007 Ti vacancies on the (001) surface of TiS2 detected by scanning tunneling microscopy: A combined experimental and theoretical study Solid State Sciences 10.1016/j.solidstatesciences.2007.04.010 hal-01498392
26 2006 Ab initio calculations of the dispersion contribution to the physisorption potential: Application to the N2-BN system. Physical Review B: Condensed Matter and Materials Physics (1998-2015) 10.1103/PhysRevB.73.075410 hal-01536053
27 2006 First-principles study of the structural, electronic, and optical properties of Ga2O3 in its monoclinic and hexagonal phases. Physical Review B: Condensed Matter and Materials Physics (1998-2015) 10.1103/PhysRevB.74.195123 hal-01536055
28 2004 X-ray photoelectron spectroscopy and scanning tunneling microscopy investigations of the solid solutions TixTa1-xS 2 (0 ≤ x ≤ 1) Surf Sci 10.1016/j.susc.2004.05.134 hal-01504003
29 2004 Ab initio calculation of the nonlinear susceptibility χ(2) of a crystal surface. Journal of Computational Methods in Sciences and Engineering hal-01536027
30 2003 The specific behavior of MxTiS2 (x = 1/4, M = Fe, Ni) surfaces probed by scanning microscopy (STM and AFM) Chemical Physics 10.1016/S0301-0104(03)00148-4 hal-01503983
31 2003 Chemisorption of HSi(OH)3 on silica surfaces. An ab initio periodic study. Journal of Molecular Structure: THEOCHEM 10.1016/S0166-1280(02)00609-7 hal-01536029
32 2003 Theoretical study of the HPCl emission spectrum: re-assignment of the vibrational progressions and comparison with HNCl. Chemical Physics 10.1016/S0301-0104(03)00048-X hal-01536028
33 2002 Further theoretical analyses (2D and 3D) of Ni1/4TiS2 probed by XPS/STM studies Surf Sci 10.1016/S0039-6028(02)01883-6 hal-01498396
34 2002 Theoretical determination of the ionization cross-section of water. Journal of Molecular Structure: THEOCHEM 10.1016/S0166-1280(01)00578-4 hal-01536030
35 2002 A variational approach of the calculation of Franck-Condon factors: the F2BO emission spectrum. Chemical Physics 10.1016/S0301-0104(02)00679-1 hal-01536031
36 2000 Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN. Chemical Physics 10.1016/S0301-0104(00)00099-9 hal-01536033
37 1995 Theoretical study of the stability of beryllium oxide (110) and (001) surfaces in dense wurtzite and layered graphitic phases. Physical Review B: Condensed Matter and Materials Physics (1998-2015) hal-01536040
38 1993 Calculation of the low-temperature lattice specific heats of Al—Be and Al—Mg alloys Chemical Physics Letters 10.1016/0009-2614(93)87015-U hal-01536041

Références complètes

  1. Orlando Villegas, Germain Vallverdu, Brice Bouyssière, Sócrates Acevedo, Jimmy Castillo, et al.. Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations. Sustainable Energy & Fuels, Royal Society of Chemistry, 2020, 34 (11), pp.13954-13965. ⟨10.1021/acs.energyfuels.0c02744⟩. ⟨hal-03043502⟩
  2. Hugo Santos Silva, A. Alfarra, Germain Vallverdu, D. Bégué, B. Bouyssiere, et al.. Impact of H-Bonds and Porphyrins on Asphaltene Aggregation As Revealed by Molecular Dynamics Simulations. Energy and Fuels, American Chemical Society, 2018, 32 (11), pp.11153-11164. ⟨10.1021/acs.energyfuels.8b01901⟩. ⟨hal-02095392⟩
  3. H. Santos Silva, A. Alfarra, Germain Vallverdu, D. Bégué, B. Bouyssiere, et al.. Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions. Energy and Fuels, American Chemical Society, 2018, 32 (3), pp.2681 - 2692. ⟨10.1021/acs.energyfuels.7b02728⟩. ⟨hal-01781969⟩
  4. P. Guevara Level, Hugo Santos Silva, F. Spillebout, K. Michaelian, J. Shaw, et al.. Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds. Journal of Physical Chemistry A, American Chemical Society, 2017, 121 (38), pp.7205-7218. ⟨10.1021/acs.jpca.7b03903⟩. ⟨hal-02429683⟩
  5. Hugo Santos Silva, A.C.R. Sodero, Brice Bouyssière, Carrier Hervé, J.-P. Korb, et al.. Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms. Energy and Fuels, American Chemical Society, 2016, 30 (7), pp.5656-5664. ⟨10.1021/acs.energyfuels.6b01170⟩. ⟨hal-01495764⟩
  6. Ana C. R. Sodero, Hugo Santos Silva, Patricia Guevara Level, Brice Bouyssiere, Jean-Pierre Korb, et al.. Investigation of the Effect of Sulfur Heteroatom on Asphaltene Aggregation.. Energy and Fuels, American Chemical Society, 2016, 30 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.4758--4766. ⟨10.1021/acs.energyfuels.6b00757⟩. ⟨hal-01536056⟩
  7. Germain Vallverdu, M. Minvielle, N. Andreu, Danielle Gonbeau, Isabelle Baraille. First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co). Surface Science, Elsevier, 2016, 649, pp.46-55. ⟨10.1016/j.susc.2016.01.004⟩. ⟨hal-01495814⟩
  8. Lisa Erieau-Peyrard, Claire Coiffier, Patrice Bordat, Didier Bégué, Sabine Chierici, et al.. Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17, pp.4168-4174. ⟨10.1039/C4CP05215C⟩. ⟨hal-01536058⟩
  9. Emilie Guille, Germain Vallverdu, Yann Tison, Didier Bégué, Isabelle Baraille. Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra.. Journal of Physical Chemistry C, American Chemical Society, 2015, 119, pp.23379--23387. ⟨10.1021/acs.jpcc.5b08427⟩. ⟨hal-01536057⟩
  10. A. Erba, Kh. E. El-Kelany, M. Ferrero, Isabelle Baraille, Michel Rérat. Piezoelectricity of SrTiO3: an ab initio description.. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2013, 88 (3), pp.035102/1--035102/10. ⟨10.1103/PhysRevB.88.035102⟩. ⟨hal-01536063⟩
  11. Didier Bégué, Isabelle Baraille, Heidi Gade Andersen, Curt. Wentrup. Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations.. Journal of Chemical Physics, American Institute of Physics, 2013, 139, pp.164314/1-164314/9. ⟨10.1063/1.4826647⟩. ⟨hal-01536064⟩
  12. L. Martin, Germain Vallverdu, Hervé Martinez, F. Le Cras, Isabelle Baraille. First principles calculations of solid-solid interfaces: An application to conversion materials for lithium-ion batteries. J. Mater. Chem., 2012, 22 (41), pp.22063--22071. ⟨10.1039/c2jm35078e⟩. ⟨hal-01499190⟩
  13. E. Amzallag, D. Ehinon, Hervé Martinez, Michel Rérat, Isabelle Baraille. Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes. International Journal of Quantum Chemistry, Wiley, 2012, 112 (9), pp.2171-2184. ⟨10.1002/qua.23205⟩. ⟨hal-01498388⟩
  14. N. Andreu, Isabelle Baraille, Hervé Martinez, R. Dedryvère, Michel Loudet, et al.. New investigations on the surface reactivity of layered lithium oxides. Journal of Physical Chemistry C, American Chemical Society, 2012, 116 (38), pp.20332-20341. ⟨10.1021/jp304293u⟩. ⟨hal-01498387⟩
  15. S. Fleutot, Hervé Martinez, Jean-Charles Dupin, Isabelle Baraille, C. Forano, et al.. Experimental (X-Ray Photoelectron Spectroscopy) and theoretical studies of benzene based organics intercalated into layered double hydroxide. Solid State Sciences, Elsevier, 2011, 13 (9), pp.1676--1686. ⟨10.1016/j.solidstatesciences.2011.05.007⟩. ⟨hal-01503978⟩
  16. Gopalkrishna Bhalerao, Olivier Cambon, Julien Haines, Claire Levelut, Alain Mermet, et al.. Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4.. Inorganic Chemistry, American Chemical Society, 2010, 49 (20), pp.9470-9478. ⟨10.1021/ic1011499⟩. ⟨hal-00634490⟩
  17. Pierre Labéguerie, Moussab Harb, M. Rérat, Isabelle Baraille. Structural, electronic, elastic, and piezoelectric properties of alpha-quartz and MX O4 ( M=Al, Ga, Fe; X=P, As) isomorph compounds: A DFT study. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2010, 81 (4), ⟨10.1103/PhysRevB.81.045107⟩. ⟨hal-01617909⟩
  18. T. Tassaing, P. A. Garrain, Didier Bégué, Isabelle Baraille. On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data.. Journal of Chemical Physics, American Institute of Physics, 2010, 133 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.034103/1--034103/9. ⟨10.1063/1.3457483⟩. ⟨hal-01536048⟩
  19. S. Fleutot, Jean-Charles Dupin, Isabelle Baraille, C. Forano, G. Renaudin, et al.. A new route for local probing of inner interactions within a layered double hydroxide/benzene derivative hybrid material. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2009, 11 (18), pp.3554-3565. ⟨10.1039/b818730d⟩. ⟨hal-01504345⟩
  20. Moussab Harb, Pierre Labeguerie, Isabelle Baraille, Michel Rerat. Response of low quartz SiO2 to the presence of an external static electric field: A density functional theory study.. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2009, 80, pp.235131/1--235131/7. ⟨10.1103/PhysRevB.80.235131⟩. ⟨hal-01536050⟩
  21. David Groh, Ravindra Pandey, Munima B. Sahariah, Emilie Amzallag, Isabelle Baraille, et al.. First-principles study of the optical properties of BeO in its ambient and high-pressure phases.. Journal of Physics and Chemistry of Solids, Elsevier, 2009, 70 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.789--795. ⟨10.1016/j.jpcs.2009.03.013⟩. ⟨hal-01536049⟩
  22. Pierre-André Cazade, Patrice Bordat, Sylvie Blanc, Isabelle Baraille, Ross Brown. Comment 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 (5), pp.2252-2257. ⟨10.1021/la702291h⟩. ⟨hal-00390527⟩
  23. E. Amzallag, Isabelle Baraille, Hervé Martinez, Michel Rérat, Danielle Gonbeau. Study of intercalated Ti atom in tetrahedral or octahedral sites of titanium disulfide (001) surfaces: Theoretical scanning tunneling microscopy images. Journal of Chemical Physics, American Institute of Physics, 2008, 128 (1), ⟨10.1063/1.2814243⟩. ⟨hal-01498390⟩
  24. E. Amzallag, Isabelle Baraille, Hervé Martinez, Michel Rérat, Michel Loudet, et al.. Electronic and structural properties of Ti vacancies on the (001) surface of TiS2: Theoretical scanning tunneling microscopy images. Journal of Chemical Physics, American Institute of Physics, 2007, 126 (7), ⟨10.1063/1.2483592⟩. ⟨hal-01498391⟩
  25. E. Amzallag, Hervé Martinez, Isabelle Baraille, Michel Rérat, Michel Loudet, et al.. Ti vacancies on the (001) surface of TiS2 detected by scanning tunneling microscopy: A combined experimental and theoretical study. Solid State Sciences, Elsevier, 2007, 9 (7), pp.594-599. ⟨10.1016/j.solidstatesciences.2007.04.010⟩. ⟨hal-01498392⟩
  26. Isabelle Baraille, M. Rérat, P. Mora. Ab initio calculations of the dispersion contribution to the physisorption potential: Application to the N2-BN system.. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2006, 73 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.075410/1--075410/9. ⟨10.1103/PhysRevB.73.075410⟩. ⟨hal-01536053⟩
  27. Haiying He, Roberto Orlando, Miguel A. Blanco, Ravindra Pandey, Emilie Amzallag, et al.. First-principles study of the structural, electronic, and optical properties of Ga2O3 in its monoclinic and hexagonal phases.. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2006, 74 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.195123/1--195123/8. ⟨10.1103/PhysRevB.74.195123⟩. ⟨hal-01536055⟩
  28. Yann Tison, Hervé Martinez, Isabelle Baraille, Michel Loudet, Danielle Gonbeau. X-ray photoelectron spectroscopy and scanning tunneling microscopy investigations of the solid solutions TixTa1-xS 2 (0 ≤ x ≤ 1). Surf Sci, 2004, 563 (1-3), pp.83-98. ⟨10.1016/j.susc.2004.05.134⟩. ⟨hal-01504003⟩
  29. Isabelle Baraille, Clovis Darrigan, Michel Rérat. Ab initio calculation of the nonlinear susceptibility χ(2) of a crystal surface.. Journal of Computational Methods in Sciences and Engineering, IOS Press, 2004, 4 (3), pp.357-364. ⟨hal-01536027⟩
  30. Yann Tison, Hervé Martinez, Isabelle Baraille, Michel Loudet, Danielle Gonbeau. The specific behavior of MxTiS2 (x = 1/4, M = Fe, Ni) surfaces probed by scanning microscopy (STM and AFM). Chemical Physics, Elsevier, 2003, 290 (2-3), pp.267-278. ⟨10.1016/S0301-0104(03)00148-4⟩. ⟨hal-01503983⟩
  31. Isabelle Baraille, Michel Loudet, Sylvie Lacombe-Lhoste, H. Cardy, C. Pisani. Chemisorption of HSi(OH)3 on silica surfaces. An ab initio periodic study.. Journal of Molecular Structure: THEOCHEM, Elsevier, 2003, 620, pp.291-300. ⟨10.1016/S0166-1280(02)00609-7⟩. ⟨hal-01536029⟩
  32. Isabelle Baraille, C. Larrieu, Alain Dargelos, M. Chaillet. Theoretical study of the HPCl emission spectrum: re-assignment of the vibrational progressions and comparison with HNCl.. Chemical Physics, Elsevier, 2003, 289, pp.263-274. ⟨10.1016/S0301-0104(03)00048-X⟩. ⟨hal-01536028⟩
  33. Isabelle Baraille, Herve Martinez, Yann Tison, Danielle Gonbeau, Michel Loudet. Further theoretical analyses (2D and 3D) of Ni1/4TiS2 probed by XPS/STM studies. Surf Sci, 2002, 517 (1-3), pp.43--51. ⟨10.1016/S0039-6028(02)01883-6⟩. ⟨hal-01498396⟩
  34. H. Dupin, Isabelle Baraille, C. Larrieu, M. Rérat, Alain Dargelos. Theoretical determination of the ionization cross-section of water.. Journal of Molecular Structure: THEOCHEM, Elsevier, 2002, 577, pp.17-33. ⟨10.1016/S0166-1280(01)00578-4⟩. ⟨hal-01536030⟩
  35. Isabelle Baraille, C. Larrieu, Alain Dargelos, M. Chaillet. A variational approach of the calculation of Franck-Condon factors: the F2BO emission spectrum.. Chemical Physics, Elsevier, 2002, 282, pp.9-20. ⟨10.1016/S0301-0104(02)00679-1⟩. ⟨hal-01536031⟩
  36. H. Dupin, Isabelle Baraille, C. Larrieu, Alain Dargelos. Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN.. Chemical Physics, Elsevier, 2000, 256, pp.7--13. ⟨10.1016/S0301-0104(00)00099-9⟩. ⟨hal-01536033⟩
  37. A. Lichanot, Isabelle Baraille, C. Larrieu, M. Chaillet. Theoretical study of the stability of beryllium oxide (110) and (001) surfaces in dense wurtzite and layered graphitic phases.. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 1995, 52 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.17480--90. ⟨hal-01536040⟩
  38. Isabelle Baraille, Claude Pouchan, Francis Marinelli, Michel Roche. Calculation of the low-temperature lattice specific heats of Al—Be and Al—Mg alloys. Chemical Physics Letters, Elsevier, 1993, 207 (2), pp.203-207. ⟨10.1016/0009-2614(93)87015-U⟩. ⟨hal-01536041⟩