HALathon 2021 UPPA

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1. Alexia Lemoine, Ronan Invernizzi, Germain Vallverdu, Lénaïc Madec, Jacob Olchowka, et al.. Surface reactivity and surface characterization of the layered β(III)-CoOOH material: an experimental and computational study. Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (16), pp.8570-8581. ⟨10.1021/acs.jpcc.1c00041⟩. ⟨hal-03229987⟩
2. Ambroise Quesne-Turin, Delphine Flahaut, Germain Vallverdu, Laurence Croguennec, Joachim Allouche, et al.. Surface reactivity of Li2MnO3: Structural and morphological impact. Applied Surface Science, Elsevier, 2021, 542, pp.148514. ⟨10.1016/j.apsusc.2020.148514⟩. ⟨hal-03075443⟩
3. Ronan Invernizzi, Liliane Guerlou-Demourgues, François Weill, Alexia Lemoine, Marie-Anne Dourges, et al.. Controlled nanostructuration of cobalt oxyhydroxide electrode material for hybrid supercapacitors. Materials, MDPI, 2021, 14 (9), pp.2325. ⟨10.3390/ma14092325⟩. ⟨hal-03239512⟩
4. Nicolas Fantozzi, Rémi Pétuya, Alberto Insuasty, Augustin Long, Sara Lefevre, et al.. A new fluorescent hemicryptophane for acetylcholine recognition with an unusual recognition mode. New Journal of Chemistry, Royal Society of Chemistry, 2020, 44 (27), pp.11853-11860. ⟨10.1039/d0nj02794d⟩. ⟨hal-02920449⟩
5. Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, Olivier Coulaud. Using computed infrared intensities for the reduction of vibrational configuration interaction bases. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, ⟨10.1039/D0CP00593B⟩. ⟨hal-02524533⟩
6. Jacob Olchowka, Ronan Invernizzi, Alexia Lemoine, Joachim Allouche, Isabelle Baraille, et al.. Stabilization and improvement of energy storage performance of high mass loading cobalt hydroxide electrode by surface functionalization. Journal of The Electrochemical Society, Electrochemical Society, 2020, 167 (10), 100527 (7 p.). ⟨10.1149/1945-7111/ab9a03⟩. ⟨hal-02972539⟩
7. G. Munoz, B. Gunessee, D. Bégué, B. Bouyssiere, Isabelle Baraille, et al.. Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation?. RSC Advances, Royal Society of Chemistry, 2019, 9 (17), pp.9509-9516. ⟨10.1039/C9RA01104H⟩. ⟨hal-02095223⟩
8. Hugo Santos Silva, A. Alfarra, Germain Vallverdu, D. Bégué, B. Bouyssiere, et al.. Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior. Petroleum Science and Technology, Taylor & Francis, 2019, 16 (3), pp.669-684. ⟨10.1007/s12182-019-0321-y⟩. ⟨hal-02172587⟩
9. Marc Odunlami, Vincent Le Bris, Didier Bégué, Isabelle Baraille, Olivier Coulaud. A-VCI: A flexible method to efficiently compute vibrational spectra. Journal of Chemical Physics, American Institute of Physics, 2017, 146 (21), ⟨10.1063/1.4984266⟩. ⟨hal-01534134⟩
10. Ambroise Quesne-Turin, Delphine Flahaut, Laurence Croguennec, Germain Vallverdu, Joachim Allouche, et al.. Surface reactivity of Li2MnO3: first-principles and experimental study. ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2017, 9 (50), pp.44222-44230. ⟨10.1021/acsami.7b14826⟩. ⟨hal-01670660⟩
11. Ambroise Quesne-Turin, Germain Vallverdu, Delphine Flahaut, Joachim Allouche, Laurence Croguennec, et al.. Morphology and surface reactivity relationship in the Li1+xMn2–xO4 spinel with x = 0.05 and 0.10: a combined first-principle and experimental study. ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2017, 9 (51), pp.44922-44930. ⟨10.1021/acsami.7b15249⟩. ⟨hal-01680977⟩
12. Romain Garnier, Marc Odunlami, Vincent Le Bris, Didier Bégué, Isabelle Baraille, et al.. Adaptive vibrational configuration interaction (A-VCI): a posteriori error estimation to efficiently compute anharmonic IR spectra. Journal of Chemical Physics, American Institute of Physics, 2016, 144 (20). ⟨hal-01310708⟩
13. Ana Sodero, Jean-Pierre Korb, Ahmad Alfarra, Pierre Giusti, Isabelle Baraille, et al.. The role of metalloporphyrins on the physical-chemical properties of petroleum fluids. Fuel, Elsevier, 2016, 188, pp.374 - 381. ⟨10.1016/j.fuel.2016.10.065⟩. ⟨hal-03227479⟩
14. Didier Bégué, Chris Addicott, Riko Burgard, Pawel Bednarek, Emilie Guille, et al.. Nitrile Ylides: Allenic and Propargylic Structures from Pyrazinylnitrenes. Experimental and Theoretical Characterization.. Journal of Organic Chemistry, American Chemical Society, 2014, 79 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.2148--2155. ⟨10.1021/jo500002r⟩. ⟨hal-01536060⟩
15. Faustine Spillebout, Isabelle Baraille, John Shaw, Didier Bégué. On Discerning Intermolecular and Intramolecular Vibrations in Experimental Acene Spectra. Sustainable Energy & Fuels, Royal Society of Chemistry, 2014, 28 (5), pp.2933-2947. ⟨10.1021/ef5000529⟩. ⟨hal-03225302⟩
16. K Michaelian, S Oladepo, J Shaw, X Liu, Isabelle Baraille, et al.. Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations. Vibrational Spectroscopy, Elsevier, 2014, 74, pp.33 - 46. ⟨10.1016/j.vibspec.2014.07.003⟩. ⟨hal-03227487⟩
17. Émilie Guille, Isabelle Baraille, Germain Vallverdu. First-principle calculation of core level binding energies of Li x PO y N z solid electrolyte. Journal of Chemical Physics, American Institute of Physics, 2014, 141 (24), pp.244703. ⟨10.1063/1.4904720⟩. ⟨hal-03227484⟩
18. 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⟩
19. Daniel Ehinon, Isabelle Baraille, Michel Rérat. Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field. International Journal of Quantum Chemistry, Wiley, 2011, 111 (4), pp.797-806. ⟨10.1002/qua.22858⟩. ⟨hal-03225300⟩
20. M. Halo, S. Casassa, L. Maschio, C. Pisani, Roberto Dovesi, et al.. Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13, pp.4434-4443. ⟨10.1039/c0cp01687j⟩. ⟨hal-01536065⟩
21. 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⟩
22. Pierre Labéguerie, Moussab Harb, Isabelle Baraille, Michel Rérat. Structural, electronic, elastic, and piezoelectric properties of α -quartz and M X O 4 ( M = Al , Ga, Fe; X = P , As) isomorph compounds: A DFT study. Physical Review B, American Physical Society, 2010, 81 (4), ⟨10.1103/PhysRevB.81.045107⟩. ⟨hal-03227499⟩
23. 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⟩
24. D. Bégué, Isabelle Baraille, P. Garrain, A. Dargelos, T. Tassaing. Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters. Journal of Chemical Physics, American Institute of Physics, 2010, 133 (3), pp.034102. ⟨10.1063/1.3457482⟩. ⟨hal-03227496⟩
25. Laurence Dahéron, Hervé Martinez, R. Dedryvère, Isabelle Baraille, Michel Ménétrier, et al.. Surface properties of LiCoO2 investigated by XPS analyses and theoretical calculations. Journal of Physical Chemistry C, American Chemical Society, 2009, 113 (14), pp.5843-5852. ⟨10.1021/jp803266w⟩. ⟨hal-03225304⟩
26. Samir F. Matar, Mass A. Subramanian, Isabelle Baraille. First principles studies of SnTiO3 perovskite as a potential ferroelectric material.. Chemical Physics, Elsevier, 2009, 355 (1), pp.43-49. ⟨10.1016/j.chemphys.2008.11.002⟩. ⟨hal-01536051⟩
27. Michel Rerat, Mauro Ferrero, Emilie Amzallag, Isabelle Baraille, Roberto. Dovesi. Comparison of the polarizability of periodic systems computed by using the length and velocity operators.. Journal of Physics: Conference Series, IOP Publishing, 2008, 117 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), No pp. given. ⟨10.1088/1742-6596/117/1/012023⟩. ⟨hal-01536052⟩
28. 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⟩
29. Y Tison, H Martinez, Isabelle Baraille, M Loudet, D 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, pp.267 - 278. ⟨10.1016/s0301-0104(03)00148-4⟩. ⟨hal-03225286⟩
30. Isabelle Baraille, Hervé Martinez, Yann Tison, Michel Loudet, Danielle Gonbeau. Experimental (XPS/STM) and theoretical (FLAPW) studies of model systems M1/4TiS2 (M=Fe, Co, Ni): influence of the inserted metal. Journal of Electron Spectroscopy and Related Phenomena, Elsevier, 2002, 125 (3), pp.181-196. ⟨10.1016/S0368-2048(02)00136-6⟩. ⟨hal-03225289⟩
31. Isabelle Baraille, C Larrieu, A Dargelos, M Chaillet. Calculation of non-fundamental IR frequencies and intensities at the anharmonic level. I. The overtone, combination and difference bands of diazomethane, H2CN2. Chemical Physics, Elsevier, 2001, 273 (2-3), pp.91-101. ⟨10.1016/S0301-0104(01)00489-X⟩. ⟨hal-03225291⟩
32. Rémy Tappero, Isabelle Baraille, Albert Lichanot. Electronic structure of pyrite-type manganese disulphide ( p MnS 2 ) : An ab initio study. Physical Review B, American Physical Society, 1998, 58 (3), pp.1236-1242. ⟨10.1103/PhysRevB.58.1236⟩. ⟨hal-03225284⟩
33. 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⟩
34. Marie-Pierre Habas, Isabelle Baraille, Christiane Larrieu, Max Chaillet. Ab initio calculation of the electronic spectrum and ionization potentials of hydrazine. Chemical Physics, Elsevier, 1997, 219 (1), pp.63-71. ⟨10.1016/S0301-0104(97)00083-9⟩. ⟨hal-03225294⟩
35. F Freyria Fava, Isabelle Baraille, A Lichanot, C Larrieu, R Dovesi. On the structural, electronic and magnetic properties of spinel. Journal of Physics: Condensed Matter, IOP Publishing, 1997, 9 (48), pp.10715-10724. ⟨10.1088/0953-8984/9/48/014⟩. ⟨hal-03225274⟩
36. 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⟩
37. Isabelle Baraille, Marie-Bernadette Lepetit. Interstitial Orbitals for Simple Metals: 2D Systems. The Journal of physical chemistry, American Chemical Society (ACS), 1996, 100 (10), pp.4224-4228. ⟨10.1021/JP953119G⟩. ⟨hal-03225267⟩
38. Isabelle Baraille ', Isabelle Baraille, Claude Pouchan, Mauro Causa, Cesare Pisani. An ab initio Hartree—Fock study of electronic and structural properties of MgH2. Chemical Physics, Elsevier, 1994, 179 (1), pp.39-46. ⟨10.1016/0301-0104(93)E0328-S⟩. ⟨hal-03225277⟩
39. Romain Garnier, Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, et al.. Efficient basis selection for the computation of vibrational spectrum. 10th European Conference on Computational Chemistry, Aug 2015, Fulda, Germany. ⟨hal-01200748⟩
40. Romain Garnier, Vincent Le Bris, Didier Bégué, Olivier Coulaud, Isabelle Baraille, et al.. Optimisation of the variational method for vibrational Hamiltonian eigenvalues computation. 59th Souriau Colloquium: Colloque International de Théories Variationnelles, Jun 2015, Seignosse, France. ⟨hal-01179654v2⟩
41. Isabelle Baraille, Didier Bégué, Olivier Coulaud, Vincent Le Bris, Marc Odunlami. A-VCI: a flexible method to efficiently compute vibrational spectra. [Research Report] RR-9043, Inria. 2017, pp.35. ⟨hal-01485877⟩
42. 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⟩
43. Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, Olivier Coulaud. Using computed infrared intensities for fast computation of vibrational spectra. 2019. ⟨hal-02518243⟩

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