isabelle baraille

Publications

Article dans une revue (78)

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 Castilloet al. Energy & Fuels, 2023, 37 (4), pp.2681-2691. ⟨10.1021/acs.energyfuels.2c03054⟩ Article dans une revue hal-03996687v1
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 Castilloet al. Fuel, 2023, 334, pp.126472. ⟨10.1016/j.fuel.2022.126472⟩ Article dans une revue hal-03872557v1
Composite Mn-Co electrode materials for supercapacitors: Why the precursor’s morphology matters! Ronan Invernizzi,Alexia Lemoine,Lénaïc Madec,François Weill,Marie-Anne Dourgeset al. Nanoscale Advances, 2022, 4 (23), pp.5089-5101. ⟨10.1039/d2na00616b⟩ Article dans une revue hal-03824766v1
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-Demourgueset al. ACS Applied Energy Materials, 2022, 5 (10), pp.12359-12372. ⟨10.1021/acsaem.2c01942⟩ Article dans une revue hal-03872467v1
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 Olchowkaet al. Journal of Physical Chemistry C, 2021, 125 (16), pp.8570-8581. ⟨10.1021/acs.jpcc.1c00041⟩ Article dans une revue hal-03229987v1
Controlled nanostructuration of cobalt oxyhydroxide electrode material for hybrid supercapacitors Ronan Invernizzi,Liliane Guerlou-Demourgues,François Weill,Alexia Lemoine,Marie-Anne Dourgeset al. Materials, 2021, 14 (9), pp.2325. ⟨10.3390/ma14092325⟩ Article dans une revue hal-03239512v1
Surface reactivity of Li2MnO3: Structural and morphological impact Ambroise Quesne-Turin,Delphine Flahaut,Germain Vallverdu,Laurence Croguennec,Joachim Alloucheet al. Applied Surface Science, 2021, 542, pp.148514. ⟨10.1016/j.apsusc.2020.148514⟩ Article dans une revue hal-03075443v1
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 Barailleet al. Journal of The Electrochemical Society, 2020, 167 (10), 100527 (7 p.). ⟨10.1149/1945-7111/ab9a03⟩ Article dans une revue hal-02972539v1
Role of the porphyrins and demulsifiers in the aggregation process of asphaltenes at water/oil interfaces under desalting conditions: a molecular dynamics study H. Santos Silva,A. Alfarra,Germain Salvato Vallverdu,D. Bégué,Brice Bouyssièreet al. Petroleum Science and Technology, 2020, 17 (3), pp.797-810. ⟨10.1007/s12182-020-00426-0⟩ Article dans une revue hal-05543272v1
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 Lefevreet al. New Journal of Chemistry, 2020, 44 (27), pp.11853-11860. ⟨10.1039/d0nj02794d⟩ Article dans une revue hal-02920449v1
Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations Orlando Villegas,Germain Vallverdu,Brice Bouyssière,Sócrates Acevedo,Jimmy Castilloet al. Sustainable Energy & Fuels, 2020, 34 (11), pp.13954-13965. ⟨10.1021/acs.energyfuels.0c02744⟩ Article dans une revue hal-03043502v1
Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation? G. Munoz,B. Gunessee,Didier Bégué,Brice Bouyssière,Isabelle Barailleet al. RSC Advances, 2019, 9 (17), pp.9509-9516. ⟨10.1039/C9RA01104H⟩ Article dans une revue hal-02095223v1
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 Bouyssièreet al. Petroleum Science and Technology, 2019, 16 (3), pp.669-684. ⟨10.1007/s12182-019-0321-y⟩ Article dans une revue hal-02172587v1
Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions H. Santos Silva,A. Alfarra,Germain Vallverdu,Didier Bégué,Brice Bouyssièreet al. 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 Bouyssièreet al. Energy & Fuels, 2018, 32 (11), pp.11153-11164. ⟨10.1021/acs.energyfuels.8b01901⟩ Article dans une revue hal-02095392v1
Surface reactivity of Li2MnO3: first-principles and experimental study Ambroise Quesne-Turin,Delphine Flahaut,Laurence Croguennec,Germain Vallverdu,Joachim Alloucheet al. ACS Applied Materials & Interfaces, 2017, 9 (50), pp.44222-44230. ⟨10.1021/acsami.7b14826⟩ Article dans une revue hal-01670660v1
Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds P. Guevara Level,Hugo Santos Silva,F. Spillebout,K. H. Michaelian,J. M. Shawet al. Journal of Physical Chemistry A, 2017, 121 (38), pp.7205-7218. ⟨10.1021/acs.jpca.7b03903⟩ Article dans une revue hal-02429683v1
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 Croguennecet al. 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 The Journal of Chemical Physics, 2017, 146 (21), ⟨10.1063/1.4984266⟩ Article dans une revue hal-01534134v1
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 istex 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 Barailleet al. Fuel, 2016, 188, pp.374 - 381. ⟨10.1016/j.fuel.2016.10.065⟩ Article dans une revue hal-03227479v1
Investigation of the Effect of Sulfur Heteroatom on Asphaltene Aggregation. Ana C. R. Sodero,Hugo Santos Silva,Patricia Guevara Level,Brice Bouyssière,Jean-Pierre Korbet al. 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 Barailleet al. The Journal of Chemical Physics, 2016, 144 (20), ⟨10.1063/1.4952414⟩ 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,Hervé Carrier,J.-P. Korbet al. Energy & Fuels, 2016, 30 (7), pp.5656-5664. ⟨10.1021/acs.energyfuels.6b01170⟩ Article dans une revue hal-01495764v1
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 Chiericiet al. Physical Chemistry Chemical Physics, 2015, 17, pp.4168-4174. ⟨10.1039/C4CP05215C⟩ Article dans une revue hal-01536058v1
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
Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations K H Michaelian,S A Oladepo,J M Shaw,X Liu,Isabelle Barailleet al. Vibrational Spectroscopy, 2014, 74, pp.33 - 46. ⟨10.1016/j.vibspec.2014.07.003⟩ Article dans une revue hal-03227487v1
Nitrile Ylides: Allenic and Propargylic Structures from Pyrazinylnitrenes. Experimental and Theoretical Characterization. Didier Bégué,Chris Addicott,Riko Burgard,Pawel Bednarek,Emilie Guilleet al. 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 The Journal of Chemical Physics, 2014, 141 (24), pp.244703. ⟨10.1063/1.4904720⟩ Article dans une revue hal-03227484v1
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
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 The 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
New investigations on the surface reactivity of layered lithium oxides Nathalie Andreu,Isabelle Baraille,Hervé Martinez,Rémi Dedryvère,Michel Loudetet al. Journal of Physical Chemistry C, 2012, 116 (38), pp.20332-20341. ⟨10.1021/jp304293u⟩ Article dans une revue hal-01498387v1
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 istex 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 Cardyet al. International Journal of Quantum Chemistry, 2012, 112 (13), pp.2578-2584. ⟨10.1002/qua.23286⟩ Article dans une revue hal-00713263v1
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 Dovesiet al. Physical Chemistry Chemical Physics, 2011, 13, pp.4434-4443. ⟨10.1039/c0cp01687j⟩ Article dans une revue hal-01536065v1
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. Foranoet al. Solid State Sciences, 2011, 13 (9), pp.1676--1686. ⟨10.1016/j.solidstatesciences.2011.05.007⟩ Article dans une revue istex hal-01503978v1
DL_POLY_2 adaptations for solvation studies P-A Cazade,Patrice Bordat,Isabelle Baraille,Ross Brown,W Smithet al. Molecular Simulation, 2011, 37, pp.43 - 52. ⟨10.1080/08927022.2010.517531⟩ Article dans une revue hal-03225298v1
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
Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4. Gopalkrishna M. Bhalerao,Olivier Cambon,Julien Haines,Claire Levelut,Alain Mermetet al. Inorganic Chemistry, 2010, 49 (20), pp.9470-9478. ⟨10.1021/ic1011499⟩ Article dans une revue hal-00634490v1
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 The 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 The 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 The Journal of Chemical Physics, 2010, 133 (3), pp.034102. ⟨10.1063/1.3457482⟩ Article dans une revue hal-03227496v1
Surface properties of LiCoO2 investigated by XPS analyses and theoretical calculations Laurence Dahéron,Hervé Martinez,Rémi Dedryvère,Isabelle Baraille,Michel Ménétrieret al. Journal of Physical Chemistry C, 2009, 113 (14), pp.5843-5852. ⟨10.1021/jp803266w⟩ Article dans une revue hal-03225304v1
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
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 Barailleet al. 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 istex hal-01536049v1
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. Renaudinet al. Physical Chemistry Chemical Physics, 2009, 11 (18), pp.3554-3565. ⟨10.1039/b818730d⟩ Article dans une revue istex 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
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
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 The Journal of Chemical Physics, 2008, 128 (1), ⟨10.1063/1.2814243⟩ Article dans une revue hal-01498390v1
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 istex hal-03227498v1
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 Loudetet al. Solid State Sciences, 2007, 9 (7), pp.594-599. ⟨10.1016/j.solidstatesciences.2007.04.010⟩ Article dans une revue istex hal-01498392v1
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 Loudetet al. The Journal of Chemical Physics, 2007, 126 (7), ⟨10.1063/1.2483592⟩ Article dans une revue hal-01498391v1
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 Amzallaget al. 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
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 istex hal-01504003v1
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. ⟨10.3233/JCM-2004-4312⟩ Article dans une revue hal-01536027v1
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 istex hal-01536028v1
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 istex hal-01536029v1
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 istex 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 istex hal-01536031v1
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 istex 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
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 istex hal-01536033v1
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
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
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
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
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
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, 1995, 52, pp.17480-17490. ⟨10.1103/PhysRevB.52.17480⟩ 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 istex hal-01536041v1

Communication dans un congrès (6)

Asphaltenes and porphyrins molecular cartography and the aggregation properties studied by molecular dynamics simulations Hugo Santos Silva,A.C.R. Sodero,Brice Bouyssière,Hervé Carrier,J.-P. Korbet al. 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
Efficient basis selection for the computation of vibrational spectrum Romain Garnier,Vincent Le Bris,Marc Odunlami,Didier Bégué,Isabelle Barailleet al. 10th European Conference on Computational Chemistry, Aug 2015, Fulda, Germany Communication dans un congrès hal-01200748v1
Optimisation of the variational method for vibrational Hamiltonian eigenvalues computation Romain Garnier,Vincent Le Bris,Didier Bégué,Olivier Coulaud,Isabelle Barailleet al. 59th Souriau Colloquium: Colloque International de Théories Variationnelles, Jun 2015, Seignosse, France Communication dans un congrès hal-01179654v2
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
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
Spectroscopie électronique de matériaux hybrides à propriétés photocatalytiques : déformations spectrales et agrégation Sylvie Blanc,Pierre-André Cazade,Gaëlle Creff,Thierry Pigot,Sylvie Lacombe-Lhosteet al. Colloque Matériaux Hybrides Organisés Multifonctionnels (GDR 2922 CNRS), May 2006, La Grande Motte, France Communication dans un congrès hal-05440349v1

Poster de conférence (2)

Analyse des interactions dans des matériaux hybrides organique-inorganique fortement dopés : évaluation des artéfacts Pierre-André Cazade,Patrice Bordat,Sylvie Blanc,Isabelle Baraille,Ross Brown 9ème Journées Francophones des Jeunes Physico-Chimistes JFJPC9, Oct 2007, Maubuisson, France Poster de conférence hal-05442842v1
Spectroscopie électronique de molécules adsorbées sur silice : déformations spectrales et agrégation Pierre-André Cazade,Gaëlle Creff,Sylvie Blanc,Patrice Bordat,Alain Dargeloset al. IV Encuentro Franco-Español De Quimíca Física Del Estado Solido, Apr 2006, Bilbao, Espagne Poster de conférence hal-05440348v1

Pré-publication, Document de travail (1)

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

Rapport (2)

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 (rapport de recherche) hal-01485877v1
Extensions of the Siesta DFT Code for Simulation of Molecules Olivier Coulaud,Patrice Bordat,Pierre Fayon,Vincent Le Bris,Isabelle Barailleet al. [Research Report] RR-8221, INRIA. 2013, pp.25 Rapport (rapport de recherche) hal-00787088v1