HALathon 2021 UPPA

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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⟩

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