isabelle baraille

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Publications

	Aggregation of Asphaltene Subfractions A1 and A2 in Different Solvents from the Perspective of Molecular Dynamics Simulations Orlando Villegas , Germain Salvato Vallverdu , Brice Bouyssiere , Sócrates Acevedo , Jimmy Castillo Energy & Fuels, 2023, 37 (4), pp.2681-2691. ⟨10.1021/acs.energyfuels.2c03054⟩ Article dans une revue hal-03996687v1
	Relating the electrochemical behavior of Birnessite to the morphology and specific surface: interest of studying the surface reactivity Alexia Lemoine , Ronan Invernizzi , Germain Salvato Vallverdu , Jacob Olchowka , Liliane Guerlou-Demourgues ACS Applied Energy Materials, 2022, 5 (10), pp.12359-12372. ⟨10.1021/acsaem.2c01942⟩ Article dans une revue hal-03872467v1
	Composite Mn-Co electrode materials for supercapacitors: Why the precursor’s morphology matters! Ronan Invernizzi , Alexia Lemoine , Lénaïc Madec , François Weill , Marie-Anne Dourges Nanoscale Advances, 2022, 4 (23), pp.5089-5101. ⟨10.1039/d2na00616b⟩ Article dans une revue hal-03824766v1
	Cancellation of dipole moment of models of asphaltene aggregates as a mean for their dispersion in toluene and THF calculated using molecular dynamics Orlando Villegas , Germain Salvato Vallverdu , Brice Bouyssière , Socrates Acevedo , Jimmy Castillo Fuel, 2022, 334, pp.126472. ⟨10.1016/j.fuel.2022.126472⟩ Article dans une revue hal-03872557v1
	Surface reactivity of Li2MnO3: Structural and morphological impact Ambroise Quesne-Turin , Delphine Flahaut , Germain Vallverdu , Laurence Croguennec , Joachim Allouche Applied Surface Science, 2021, 542, pp.148514. ⟨10.1016/j.apsusc.2020.148514⟩ Article dans une revue hal-03075443v1
	Controlled nanostructuration of cobalt oxyhydroxide electrode material for hybrid supercapacitors Ronan Invernizzi , Liliane Guerlou-Demourgues , François Weill , Alexia Lemoine , Marie-Anne Dourges Materials, 2021, 14 (9), pp.2325. ⟨10.3390/ma14092325⟩ Article dans une revue hal-03239512v1
	Surface reactivity and surface characterization of the layered β(III)-CoOOH material: an experimental and computational study Alexia Lemoine , Ronan Invernizzi , Germain Vallverdu , Lénaïc Madec , Jacob Olchowka Journal of Physical Chemistry C, 2021, 125 (16), pp.8570-8581. ⟨10.1021/acs.jpcc.1c00041⟩ Article dans une revue hal-03229987v1
	Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations Orlando Villegas , Germain Vallverdu , Brice Bouyssière , Sócrates Acevedo , Jimmy Castillo Sustainable Energy & Fuels, 2020, 34 (11), pp.13954-13965. ⟨10.1021/acs.energyfuels.0c02744⟩ Article dans une revue hal-03043502v1
	Using computed infrared intensities for the reduction of vibrational configuration interaction bases Vincent Le Bris , Marc Odunlami , Didier Bégué , Isabelle Baraille , Olivier Coulaud Physical Chemistry Chemical Physics, 2020, ⟨10.1039/D0CP00593B⟩ Article dans une revue hal-02524533v1
	A new fluorescent hemicryptophane for acetylcholine recognition with an unusual recognition mode Nicolas Fantozzi , Rémi Pétuya , Alberto Insuasty , Augustin Long , Sara Lefevre New Journal of Chemistry, 2020, 44 (27), pp.11853-11860. ⟨10.1039/d0nj02794d⟩ Article dans une revue hal-02920449v1
	Stabilization and improvement of energy storage performance of high mass loading cobalt hydroxide electrode by surface functionalization Jacob Olchowka , Ronan Invernizzi , Alexia Lemoine , Joachim Allouche , Isabelle Baraille Journal of The Electrochemical Society, 2020, 167 (10), 100527 (7 p.). ⟨10.1149/1945-7111/ab9a03⟩ Article dans une revue hal-02972539v1
	Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior Hugo Santos Silva , A. Alfarra , Germain Vallverdu , Didier Bégué , Brice Bouyssière Petroleum Science and Technology, 2019, 16 (3), pp.669-684. ⟨10.1007/s12182-019-0321-y⟩ Article dans une revue hal-02172587v1
	Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation? G. Munoz , B. Gunessee , Didier Bégué , Brice Bouyssière , Isabelle Baraille RSC Advances, 2019, 9 (17), pp.9509-9516. ⟨10.1039/C9RA01104H⟩ Article dans une revue hal-02095223v1
	Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions H. Santos Silva , A. Alfarra , Germain Vallverdu , Didier Bégué , Brice Bouyssière Energy & Fuels, 2018, 32 (3), pp.2681 - 2692. ⟨10.1021/acs.energyfuels.7b02728⟩ Article dans une revue hal-01781969v1
	Impact of H-Bonds and Porphyrins on Asphaltene Aggregation As Revealed by Molecular Dynamics Simulations Hugo Santos Silva , A. Alfarra , Germain Vallverdu , Didier Bégué , Brice Bouyssière Energy & Fuels, 2018, 32 (11), pp.11153-11164. ⟨10.1021/acs.energyfuels.8b01901⟩ Article dans une revue hal-02095392v1
	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 Ambroise Quesne-Turin , Germain Vallverdu , Delphine Flahaut , Joachim Allouche , Laurence Croguennec ACS Applied Materials & Interfaces, 2017, 9 (51), pp.44922-44930. ⟨10.1021/acsami.7b15249⟩ Article dans une revue hal-01680977v1
	A-VCI: A flexible method to efficiently compute vibrational spectra Marc Odunlami , Vincent Le Bris , Didier Bégué , Isabelle Baraille , Olivier Coulaud Journal of Chemical Physics, 2017, 146 (21), ⟨10.1063/1.4984266⟩ Article dans une revue hal-01534134v1
	Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds P. Guevara Level , Hugo Santos Silva , F. Spillebout , K. H. Michaelian , J. M. Shaw Journal of Physical Chemistry A, 2017, 121 (38), pp.7205-7218. ⟨10.1021/acs.jpca.7b03903⟩ Article dans une revue hal-02429683v1
	Surface reactivity of Li2MnO3: first-principles and experimental study Ambroise Quesne-Turin , Delphine Flahaut , Laurence Croguennec , Germain Vallverdu , Joachim Allouche ACS Applied Materials & Interfaces, 2017, 9 (50), pp.44222-44230. ⟨10.1021/acsami.7b14826⟩ Article dans une revue hal-01670660v1
	Investigation of the Effect of Sulfur Heteroatom on Asphaltene Aggregation. Ana C. R. Sodero , Hugo Santos Silva , Patricia Guevara Level , Brice Bouyssière , Jean-Pierre Korb Energy & Fuels, 2016, 30 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.4758--4766. ⟨10.1021/acs.energyfuels.6b00757⟩ Article dans une revue hal-01536056v1
	Adaptive vibrational configuration interaction (A-VCI): a posteriori error estimation to efficiently compute anharmonic IR spectra Romain Garnier , Marc Odunlami , Vincent Le Bris , Didier Bégué , Isabelle Baraille Journal of Chemical Physics, 2016, 144 (20) Article dans une revue hal-01310708v1
	Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms Hugo Santos Silva , A.C.R. Sodero , Brice Bouyssière , Carrier Hervé , J.-P. Korb Energy & Fuels, 2016, 30 (7), pp.5656-5664. ⟨10.1021/acs.energyfuels.6b01170⟩ Article dans une revue hal-01495764v1
	First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co) Germain Vallverdu , M. Minvielle , Nathalie Andreu , Danielle Gonbeau , Isabelle Baraille Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2016, 649, pp.46-55. ⟨10.1016/j.susc.2016.01.004⟩ Article dans une revue hal-01495814v1
	The role of metalloporphyrins on the physical-chemical properties of petroleum fluids Ana C R Sodero , Jean-Pierre Korb , Ahmad Alfarra , Pierre Giusti , Isabelle Baraille Fuel, 2016, 188, pp.374 - 381. ⟨10.1016/j.fuel.2016.10.065⟩ Article dans une revue hal-03227479v1
	Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra. Emilie Guille , Germain Vallverdu , Yann Tison , Didier Bégué , Isabelle Baraille Journal of Physical Chemistry C, 2015, 119, pp.23379--23387. ⟨10.1021/acs.jpcc.5b08427⟩ Article dans une revue hal-01536057v1
	Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling. Lisa Erieau-Peyrard , Claire Coiffier , Patrice Bordat , Didier Bégué , Sabine Chierici Physical Chemistry Chemical Physics, 2015, 17, pp.4168-4174. ⟨10.1039/C4CP05215C⟩ Article dans une revue hal-01536058v1
	On Discerning Intermolecular and Intramolecular Vibrations in Experimental Acene Spectra Faustine Spillebout , Isabelle Baraille , John M Shaw , Didier Bégué Sustainable Energy & Fuels, 2014, 28 (5), pp.2933-2947. ⟨10.1021/ef5000529⟩ Article dans une revue hal-03225302v1
	Nitrile Ylides: Allenic and Propargylic Structures from Pyrazinylnitrenes. Experimental and Theoretical Characterization. Didier Bégué , Chris Addicott , Riko Burgard , Pawel Bednarek , Emilie Guille Journal of Organic Chemistry, 2014, 79 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.2148--2155. ⟨10.1021/jo500002r⟩ Article dans une revue hal-01536060v1
	First-principle calculation of core level binding energies of Li x PO y N z solid electrolyte Émilie Guille , Isabelle Baraille , Germain Vallverdu Journal of Chemical Physics, 2014, 141 (24), pp.244703. ⟨10.1063/1.4904720⟩ Article dans une revue hal-03227484v1
	Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations K H Michaelian , S A Oladepo , J M Shaw , X Liu , Isabelle Baraille Vibrational Spectroscopy, 2014, 74, pp.33 - 46. ⟨10.1016/j.vibspec.2014.07.003⟩ Article dans une revue hal-03227487v1
	Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations. Didier Bégué , Isabelle Baraille , Heidi Gade Andersen , Curt. Wentrup Journal of Chemical Physics, 2013, 139, pp.164314/1-164314/9. ⟨10.1063/1.4826647⟩ Article dans une revue hal-01536064v1
	Piezoelectricity of SrTiO3: an ab initio description. A. Erba , Kh. E. El-Kelany , M. Ferrero , Isabelle Baraille , Michel Rérat Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2013, 88 (3), pp.035102/1--035102/10. ⟨10.1103/PhysRevB.88.035102⟩ Article dans une revue hal-01536063v1
	First principles calculations of solid-solid interfaces: An application to conversion materials for lithium-ion batteries L. Martin , Germain Vallverdu , Hervé Martinez , F. Le Cras , Isabelle Baraille J. Mater. Chem., 2012, 22 (41), pp.22063--22071. ⟨10.1039/c2jm35078e⟩ Article dans une revue hal-01499190v1
	Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes E. Amzallag , D. Ehinon , Hervé Martinez , Michel Rérat , Isabelle Baraille International Journal of Quantum Chemistry, 2012, 112 (9), pp.2171-2184. ⟨10.1002/qua.23205⟩ Article dans une revue hal-01498388v1
	The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling Patrice Bordat , Didier Bégué , Ross Brown , Alain Marbeuf , Henri Cardy International Journal of Quantum Chemistry, 2012, 112 (13), pp.2578-2584. ⟨10.1002/qua.23286⟩ Article dans une revue hal-00713263v1
	New investigations on the surface reactivity of layered lithium oxides Nathalie Andreu , Isabelle Baraille , Hervé Martinez , Rémi Dedryvère , Michel Loudet Journal of Physical Chemistry C, 2012, 116 (38), pp.20332-20341. ⟨10.1021/jp304293u⟩ Article dans une revue hal-01498387v1
	Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN. M. Halo , S. Casassa , L. Maschio , C. Pisani , Roberto Dovesi Physical Chemistry Chemical Physics, 2011, 13, pp.4434-4443. ⟨10.1039/c0cp01687j⟩ Article dans une revue hal-01536065v1
	DL_POLY_2 adaptations for solvation studies P-A Cazade , Patrice Bordat , Isabelle Baraille , Ross Brown , W Smith Molecular Simulation, 2011, 37, pp.43 - 52. ⟨10.1080/08927022.2010.517531⟩ Article dans une revue hal-03225298v1
	Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field Daniel Ehinon , Isabelle Baraille , Michel Rérat International Journal of Quantum Chemistry, 2011, 111 (4), pp.797-806. ⟨10.1002/qua.22858⟩ Article dans une revue hal-03225300v1
	Experimental (X-Ray Photoelectron Spectroscopy) and theoretical studies of benzene based organics intercalated into layered double hydroxide S. Fleutot , Hervé Martinez , Jean-Charles Dupin , Isabelle Baraille , C. Forano Solid State Sciences, 2011, 13 (9), pp.1676--1686. ⟨10.1016/j.solidstatesciences.2011.05.007⟩ Article dans une revue hal-01503978v1
	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 Pierre Labéguerie , Moussab Harb , Isabelle Baraille , Michel Rérat Physical Review B, 2010, 81 (4), ⟨10.1103/PhysRevB.81.045107⟩ Article dans une revue hal-03227499v1
	Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite Patrice Bordat , Pierre-André Cazade , Isabelle Baraille , Ross Brown Journal of Chemical Physics, 2010, 132, pp.094501/1-094501/8. ⟨10.1063/1.3314286⟩ Article dans une revue hal-03225305v1
	On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data. T. Tassaing , P. A. Garrain , Didier Bégué , Isabelle Baraille Journal of Chemical Physics, 2010, 133 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.034103/1--034103/9. ⟨10.1063/1.3457483⟩ Article dans une revue hal-01536048v1
	Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters Didier Bégué , Isabelle Baraille , P. A Garrain , A. Dargelos , T. Tassaing Journal of Chemical Physics, 2010, 133 (3), pp.034102. ⟨10.1063/1.3457482⟩ Article dans une revue hal-03227496v1
	Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4. Gopalkrishna M. Bhalerao , Olivier Cambon , Julien Haines , Claire Levelut , Alain Mermet Inorganic Chemistry, 2010, 49 (20), pp.9470-9478. ⟨10.1021/ic1011499⟩ Article dans une revue hal-00634490v1
	Response of low quartz SiO2 to the presence of an external static electric field: A density functional theory study. Moussab Harb , Pierre Labeguerie , Isabelle Baraille , Michel Rérat Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2009, 80, pp.235131/1--235131/7. ⟨10.1103/PhysRevB.80.235131⟩ Article dans une revue hal-01536050v1
	A new route for local probing of inner interactions within a layered double hydroxide/benzene derivative hybrid material S. Fleutot , Jean-Charles Dupin , Isabelle Baraille , C. Forano , G. Renaudin Physical Chemistry Chemical Physics, 2009, 11 (18), pp.3554-3565. ⟨10.1039/b818730d⟩ Article dans une revue hal-01504345v1
	First principles studies of SnTiO3 perovskite as a potential ferroelectric material. Samir F. Matar , Mass A. Subramanian , Isabelle Baraille Chemical Physics, 2009, 355 (1), pp.43-49. ⟨10.1016/j.chemphys.2008.11.002⟩ Article dans une revue hal-01536051v1
	First-principles study of the optical properties of BeO in its ambient and high-pressure phases. David Groh , Ravindra Pandey , Munima B. Sahariah , Emilie Amzallag , Isabelle Baraille Journal of Physics and Chemistry of Solids, 2009, 70 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.789--795. ⟨10.1016/j.jpcs.2009.03.013⟩ Article dans une revue hal-01536049v1
	Surface properties of LiCoO2 investigated by XPS analyses and theoretical calculations Laurence Dahéron , Hervé Martinez , Rémi Dedryvère , Isabelle Baraille , Michel Ménétrier Journal of Physical Chemistry C, 2009, 113 (14), pp.5843-5852. ⟨10.1021/jp803266w⟩ Article dans une revue hal-03225304v1
	Possible Artifacts of Fluorescence of Dyes in Concentrated Materials: Comment on “Highly Fluorescent Rhodamine B Nanoparticles Entrapped in Hybrid Glasses” Pierre-André Cazade , Patrice Bordat , Sylvie Blanc , Isabelle Baraille , Ross Brown Langmuir, 2008, 24 (5), pp.2252 - 2257. ⟨10.1021/la702291h⟩ Article dans une revue hal-03227498v1
	Study of intercalated Ti atom in tetrahedral or octahedral sites of titanium disulfide (001) surfaces: Theoretical scanning tunneling microscopy images E. Amzallag , Isabelle Baraille , Hervé Martinez , Michel Rérat , Danielle Gonbeau Journal of Chemical Physics, 2008, 128 (1), ⟨10.1063/1.2814243⟩ Article dans une revue hal-01498390v1
	Comparison of the polarizability of periodic systems computed by using the length and velocity operators. Michel Rérat , Mauro Ferrero , Emilie Amzallag , Isabelle Baraille , Roberto. Dovesi Journal of Physics: Conference Series, 2008, 117 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), No pp. given. ⟨10.1088/1742-6596/117/1/012023⟩ Article dans une revue hal-01536052v1
	Electronic and structural properties of Ti vacancies on the (001) surface of TiS2: Theoretical scanning tunneling microscopy images E. Amzallag , Isabelle Baraille , Hervé Martinez , Michel Rérat , Michel Loudet Journal of Chemical Physics, 2007, 126 (7), ⟨10.1063/1.2483592⟩ Article dans une revue hal-01498391v1
	Ti vacancies on the (001) surface of TiS2 detected by scanning tunneling microscopy: A combined experimental and theoretical study E. Amzallag , Hervé Martinez , Isabelle Baraille , Michel Rérat , Michel Loudet Solid State Sciences, 2007, 9 (7), pp.594-599. ⟨10.1016/j.solidstatesciences.2007.04.010⟩ Article dans une revue hal-01498392v1
	Ab initio calculations of the dispersion contribution to the physisorption potential: Application to the N2-BN system. Isabelle Baraille , Michel Rérat , P. Mora Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2006, 73 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.075410/1--075410/9. ⟨10.1103/PhysRevB.73.075410⟩ Article dans une revue hal-01536053v1
	First-principles study of the structural, electronic, and optical properties of Ga2O3 in its monoclinic and hexagonal phases. Haiying He , Roberto Orlando , Miguel A. Blanco , Ravindra Pandey , Emilie Amzallag Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2006, 74 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.195123/1--195123/8. ⟨10.1103/PhysRevB.74.195123⟩ Article dans une revue hal-01536055v1
	Ab initio calculation of the nonlinear susceptibility χ(2) of a crystal surface. Isabelle Baraille , Clovis Darrigan , Michel Rérat Journal of Computational Methods in Sciences and Engineering, 2004, 4 (3), pp.357-364 Article dans une revue hal-01536027v1
	X-ray photoelectron spectroscopy and scanning tunneling microscopy investigations of the solid solutions TixTa1-xS 2 (0 ≤ x ≤ 1) Yann Tison , Hervé Martinez , Isabelle Baraille , Michel Loudet , Danielle Gonbeau Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2004, 563 (1-3), pp.83-98. ⟨10.1016/j.susc.2004.05.134⟩ Article dans une revue hal-01504003v1
	The specific behavior of MxTiS2 (x=1/4, M=Fe, Ni) surfaces probed by scanning microscopy (STM and AFM) Yann Tison , Hervé Martinez , Isabelle Baraille , Michel Loudet , Danielle Gonbeau Chemical Physics, 2003, 290, pp.267 - 278. ⟨10.1016/s0301-0104(03)00148-4⟩ Article dans une revue hal-03225286v1
	Chemisorption of HSi(OH)3 on silica surfaces. An ab initio periodic study. Isabelle Baraille , Michel Loudet , Sylvie Lacombe-Lhoste , H. Cardy , C. Pisani Journal of Molecular Structure: THEOCHEM, 2003, 620, pp.291-300. ⟨10.1016/S0166-1280(02)00609-7⟩ Article dans une revue hal-01536029v1
	Theoretical study of the HPCl emission spectrum: re-assignment of the vibrational progressions and comparison with HNCl. Isabelle Baraille , C. Larrieu , Alain Dargelos , M. Chaillet Chemical Physics, 2003, 289, pp.263-274. ⟨10.1016/S0301-0104(03)00048-X⟩ Article dans une revue hal-01536028v1
	Theoretical determination of the ionization cross-section of water. H. Dupin , Isabelle Baraille , C. Larrieu , Michel Rérat , Alain Dargelos Journal of Molecular Structure: THEOCHEM, 2002, 577, pp.17-33. ⟨10.1016/S0166-1280(01)00578-4⟩ Article dans une revue hal-01536030v1
	Experimental (XPS/STM) and theoretical (FLAPW) studies of model systems M1/4TiS2 (M=Fe, Co, Ni): influence of the inserted metal Isabelle Baraille , Hervé Martinez , Yann Tison , Michel Loudet , Danielle Gonbeau Journal of Electron Spectroscopy and Related Phenomena, 2002, 125 (3), pp.181-196. ⟨10.1016/S0368-2048(02)00136-6⟩ Article dans une revue hal-03225289v1
	Further theoretical analyses (2D and 3D) of Ni1/4TiS2 probed by XPS/STM studies Isabelle Baraille , Hervé Martinez , Yann Tison , Danielle Gonbeau , Michel Loudet Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2002, 517 (1-3), pp.43--51. ⟨10.1016/S0039-6028(02)01883-6⟩ Article dans une revue hal-01498396v1
	A variational approach of the calculation of Franck-Condon factors: the F2BO emission spectrum. Isabelle Baraille , C. Larrieu , Alain Dargelos , M. Chaillet Chemical Physics, 2002, 282, pp.9-20. ⟨10.1016/S0301-0104(02)00679-1⟩ Article dans une revue hal-01536031v1
	Calculation of non-fundamental IR frequencies and intensities at the anharmonic level. I. The overtone, combination and difference bands of diazomethane, H2CN2 Isabelle Baraille , C Larrieu , A Dargelos , M Chaillet Chemical Physics, 2001, 273 (2-3), pp.91-101. ⟨10.1016/S0301-0104(01)00489-X⟩ Article dans une revue hal-03225291v1
	Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN. H. Dupin , Isabelle Baraille , C. Larrieu , Alain Dargelos Chemical Physics, 2000, 256, pp.7--13. ⟨10.1016/S0301-0104(00)00099-9⟩ Article dans une revue hal-01536033v1
	Electronic structure of pyrite-type manganese disulphide ( p MnS 2 ) : An ab initio study Rémy Tappero , Isabelle Baraille , Albert Lichanot Physical Review B, 1998, 58 (3), pp.1236-1242. ⟨10.1103/PhysRevB.58.1236⟩ Article dans une revue hal-03225284v1
	Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium Isabelle Baraille , M Causà , F Marinelli , Claude Pouchan Journal of Physics: Condensed Matter, 1998, 10 (48), pp.10969-10977. ⟨10.1088/0953-8984/10/48/017⟩ Article dans une revue hal-03225279v1
	On the structural, electronic and magnetic properties of spinel F Freyria Freyria Fava , Isabelle Baraille , A Lichanot , C Larrieu , R Dovesi Journal of Physics: Condensed Matter, 1997, 9 (48), pp.10715-10724. ⟨10.1088/0953-8984/9/48/014⟩ Article dans une revue hal-03225274v1
	Ab initio calculation of the electronic spectrum and ionization potentials of hydrazine Marie-Pierre Habas , Isabelle Baraille , Christiane Larrieu , Max Chaillet Chemical Physics, 1997, 219 (1), pp.63-71. ⟨10.1016/S0301-0104(97)00083-9⟩ Article dans une revue hal-03225294v1
	Lattice dynamics of magnesium using pseudopotential and ab initio Hartree-Fock approaches F. Marinelli , M. Roche , Isabelle Baraille , Claude Pouchan Physical Review B, 1996, 54 (9), pp.6054-6057. ⟨10.1103/PhysRevB.54.6054⟩ Article dans une revue hal-03225281v1
	Interstitial Orbitals for Simple Metals: 2D Systems Isabelle Baraille , Marie-Bernadette Lepetit The Journal of physical chemistry, 1996, 100 (10), pp.4224-4228. ⟨10.1021/JP953119G⟩ Article dans une revue hal-03225267v1
	Theoretical study of the stability of beryllium oxide (110) and (001) surfaces in dense wurtzite and layered graphitic phases. A. Lichanot , Isabelle Baraille , C. Larrieu , M. Chaillet Physical Review B: Condensed Matter and Materials Physics (1998-2015), 1995, 52 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.17480--90 Article dans une revue hal-01536040v1
	An ab initio Hartree—Fock study of electronic and structural properties of MgH2 Isabelle Baraille , Claude Pouchan , Mauro Causa , Cesare Pisani Chemical Physics, 1994, 179 (1), pp.39-46. ⟨10.1016/0301-0104(93)E0328-S⟩ Article dans une revue hal-03225277v1
	Calculation of the low-temperature lattice specific heats of Al—Be and Al—Mg alloys Isabelle Baraille , Claude Pouchan , Francis Marinelli , Michel Roche Chemical Physics Letters, 1993, 207 (2), pp.203-207. ⟨10.1016/0009-2614(93)87015-U⟩ Article dans une revue hal-01536041v1

	Asphaltenes and porphyrins molecular cartography and the aggregation properties studied by molecular dynamics simulations Hugo Santos Silva , A.C.R. Sodero , Brice Bouyssière , Carrier Hervé , J.-P. Korb 18th International Conference on Petroleum Phase Behavior and Fouling, Le Havre (France), 11-15 June 2017, 2017, Le Havre, France Communication dans un congrès hal-01816724v1
	Optimisation of the variational method for vibrational Hamiltonian eigenvalues computation Romain Garnier , Vincent Le Bris , Didier Bégué , Olivier Coulaud , Isabelle Baraille 59th Souriau Colloquium: Colloque International de Théories Variationnelles, Jun 2015, Seignosse, France Communication dans un congrès hal-01179654v2
	Efficient basis selection for the computation of vibrational spectrum Romain Garnier , Vincent Le Bris , Marc Odunlami , Didier Bégué , Isabelle Baraille 10th European Conference on Computational Chemistry, Aug 2015, Fulda, Germany Communication dans un congrès hal-01200748v1
	Parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materials Patrice Bordat , Olivier Coulaud , Ross Brown , Isabelle Baraille CCP5 annual meeting 2012, Sep 2012, Huddersfield, United Kingdom Communication dans un congrès hal-00763462v1
	parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materials Patrice Bordat , Olivier Coulaud , Ross Brown , Isabelle Baraille QUITEL 2012, Dec 2012, Natal, Brazil Communication dans un congrès hal-00763463v1

	Using computed infrared intensities for fast computation of vibrational spectra Vincent Le Bris , Marc Odunlami , Didier Bégué , Isabelle Baraille , Olivier Coulaud 2019 Pré-publication, Document de travail hal-02518243v1

	A-VCI: a flexible method to efficiently compute vibrational spectra Isabelle Baraille , Didier Bégué , Olivier Coulaud , Vincent Le Bris , Marc Odunlami [Research Report] RR-9043, Inria. 2017, pp.35 Rapport hal-01485877v1
	Extensions of the Siesta DFT Code for Simulation of Molecules Olivier Coulaud , Patrice Bordat , Pierre Fayon , Vincent Le Bris , Isabelle Baraille [Research Report] RR-8221, INRIA. 2013, pp.25 Rapport hal-00787088v1

isabelle baraille

Publications

Aggregation of Asphaltene Subfractions A1 and A2 in Different Solvents from the Perspective of Molecular Dynamics Simulations

Relating the electrochemical behavior of Birnessite to the morphology and specific surface: interest of studying the surface reactivity

Composite Mn-Co electrode materials for supercapacitors: Why the precursor’s morphology matters!

Cancellation of dipole moment of models of asphaltene aggregates as a mean for their dispersion in toluene and THF calculated using molecular dynamics

Surface reactivity of Li2MnO3: Structural and morphological impact

Controlled nanostructuration of cobalt oxyhydroxide electrode material for hybrid supercapacitors

Surface reactivity and surface characterization of the layered β(III)-CoOOH material: an experimental and computational study

Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations

Using computed infrared intensities for the reduction of vibrational configuration interaction bases

A new fluorescent hemicryptophane for acetylcholine recognition with an unusual recognition mode

Stabilization and improvement of energy storage performance of high mass loading cobalt hydroxide electrode by surface functionalization

Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior

Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation?

Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions

Impact of H-Bonds and Porphyrins on Asphaltene Aggregation As Revealed by Molecular Dynamics Simulations

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

A-VCI: A flexible method to efficiently compute vibrational spectra

Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds

Surface reactivity of Li2MnO3: first-principles and experimental study

Investigation of the Effect of Sulfur Heteroatom on Asphaltene Aggregation.

Adaptive vibrational configuration interaction (A-VCI): a posteriori error estimation to efficiently compute anharmonic IR spectra

Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms

First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co)

The role of metalloporphyrins on the physical-chemical properties of petroleum fluids

Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra.

Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling.

On Discerning Intermolecular and Intramolecular Vibrations in Experimental Acene Spectra

Nitrile Ylides: Allenic and Propargylic Structures from Pyrazinylnitrenes. Experimental and Theoretical Characterization.

First-principle calculation of core level binding energies of Li x PO y N z solid electrolyte

Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations

Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations.

Piezoelectricity of SrTiO3: an ab initio description.

First principles calculations of solid-solid interfaces: An application to conversion materials for lithium-ion batteries

Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes

The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling

New investigations on the surface reactivity of layered lithium oxides

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.

DL_POLY_2 adaptations for solvation studies

Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field

Experimental (X-Ray Photoelectron Spectroscopy) and theoretical studies of benzene based organics intercalated into layered double hydroxide

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

Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite

On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data.

Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters

Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4.

Response of low quartz SiO2 to the presence of an external static electric field: A density functional theory study.

A new route for local probing of inner interactions within a layered double hydroxide/benzene derivative hybrid material

First principles studies of SnTiO3 perovskite as a potential ferroelectric material.

First-principles study of the optical properties of BeO in its ambient and high-pressure phases.

Surface properties of LiCoO2 investigated by XPS analyses and theoretical calculations

Possible Artifacts of Fluorescence of Dyes in Concentrated Materials: Comment on “Highly Fluorescent Rhodamine B Nanoparticles Entrapped in Hybrid Glasses”

Study of intercalated Ti atom in tetrahedral or octahedral sites of titanium disulfide (001) surfaces: Theoretical scanning tunneling microscopy images

Comparison of the polarizability of periodic systems computed by using the length and velocity operators.

Electronic and structural properties of Ti vacancies on the (001) surface of TiS2: Theoretical scanning tunneling microscopy images

Ti vacancies on the (001) surface of TiS2 detected by scanning tunneling microscopy: A combined experimental and theoretical study

Ab initio calculations of the dispersion contribution to the physisorption potential: Application to the N2-BN system.

First-principles study of the structural, electronic, and optical properties of Ga2O3 in its monoclinic and hexagonal phases.

Ab initio calculation of the nonlinear susceptibility χ(2) of a crystal surface.

X-ray photoelectron spectroscopy and scanning tunneling microscopy investigations of the solid solutions TixTa1-xS 2 (0 ≤ x ≤ 1)

The specific behavior of MxTiS2 (x=1/4, M=Fe, Ni) surfaces probed by scanning microscopy (STM and AFM)

Chemisorption of HSi(OH)3 on silica surfaces. An ab initio periodic study.

Theoretical study of the HPCl emission spectrum: re-assignment of the vibrational progressions and comparison with HNCl.

Theoretical determination of the ionization cross-section of water.

Experimental (XPS/STM) and theoretical (FLAPW) studies of model systems M1/4TiS2 (M=Fe, Co, Ni): influence of the inserted metal

Further theoretical analyses (2D and 3D) of Ni1/4TiS2 probed by XPS/STM studies

A variational approach of the calculation of Franck-Condon factors: the F2BO emission spectrum.

Calculation of non-fundamental IR frequencies and intensities at the anharmonic level. I. The overtone, combination and difference bands of diazomethane, H2CN2

Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN.

Electronic structure of pyrite-type manganese disulphide ( p MnS 2 ) : An ab initio study

Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium

On the structural, electronic and magnetic properties of spinel

Ab initio calculation of the electronic spectrum and ionization potentials of hydrazine

Lattice dynamics of magnesium using pseudopotential and ab initio Hartree-Fock approaches

Interstitial Orbitals for Simple Metals: 2D Systems

Theoretical study of the stability of beryllium oxide (110) and (001) surfaces in dense wurtzite and layered graphitic phases.

An ab initio Hartree—Fock study of electronic and structural properties of MgH2

Calculation of the low-temperature lattice specific heats of Al—Be and Al—Mg alloys

Asphaltenes and porphyrins molecular cartography and the aggregation properties studied by molecular dynamics simulations