Baraille

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

Hugo Santos Silva, A. Alfarra, Germain Vallverdu, Didier Bégué, Brice Bouyssière, 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⟩

G. Munoz, B. Gunessee, Didier Bégué, Brice Bouyssière, 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⟩

H. Santos Silva, A. Alfarra, Germain Vallverdu, Didier Bégué, Brice Bouyssière, 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⟩

Hugo Santos Silva, A. Alfarra, Germain Vallverdu, Didier Bégué, Brice Bouyssière, 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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

Ana C. R. Sodero, Hugo Santos Silva, Patricia Guevara Level, Brice Bouyssière, 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⟩

Germain Vallverdu, M. Minvielle, Nathalie 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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

Lilian 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⟩

Nathalie Andreu, Isabelle Baraille, Hervé Martinez, Rémi 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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

Didier 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⟩

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⟩

Laurence Dahéron, Hervé Martinez, Rémi 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⟩

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⟩

Moussab Harb, Pierre Labeguerie, Isabelle Baraille, Michel Rérat. 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⟩

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⟩

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⟩

Michel Rérat, 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⟩

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 (5), pp.2252 - 2257. ⟨10.1021/la702291h⟩. ⟨hal-03227498⟩

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⟩

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⟩

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⟩

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⟩

Isabelle Baraille, Michel 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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

H. Dupin, Isabelle Baraille, C. Larrieu, Michel 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⟩

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⟩

Isabelle Baraille, Hervé 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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

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⟩

Hugo Santos Silva, A.C.R. Sodero, Brice Bouyssière, Carrier Hervé, J.-P. Korb, et al.. Asphaltenes and porphyrins molecular cartography and the aggregation properties studied by molecular dynamics simulations. 18th International Conference on Petroleum Phase Behavior and Fouling, Le Havre (France), 11-15 June 2017, 2017, Le Havre, France. ⟨hal-01816724⟩

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⟩

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⟩

Patrice Bordat, Olivier Coulaud, Ross Brown, Isabelle Baraille. parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materials. QUITEL 2012, Dec 2012, Natal, Brazil. ⟨hal-00763463⟩

Patrice Bordat, Olivier Coulaud, Ross Brown, Isabelle Baraille. Parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materials. CCP5 annual meeting 2012, Sep 2012, Huddersfield, United Kingdom. ⟨hal-00763462⟩

Vincent Le Bris, Marc Odunlami, Didier Bégué, Isabelle Baraille, Olivier Coulaud. Using computed infrared intensities for fast computation of vibrational spectra. 2019. ⟨hal-02518243⟩

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⟩

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⟩