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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
Journal articles
hal-03996687v1
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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
Journal articles
hal-03872557v1
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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
Journal articles
hal-03872467v1
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Composite Mn-Co electrode materials for supercapacitors: Why the precursor’s morphology matters!
Ronan Invernizzi
,
Alexia Lemoine
,
Lénaïc Madec
,
François Weill
,
Marie-Anne Dourges
Journal articles
hal-03824766v1
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Surface reactivity of Li2MnO3: Structural and morphological impact
Ambroise Quesne-Turin
,
Delphine Flahaut
,
Germain Vallverdu
,
Laurence Croguennec
,
Joachim Allouche
Journal articles
hal-03075443v1
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Controlled nanostructuration of cobalt oxyhydroxide electrode material for hybrid supercapacitors
Ronan Invernizzi
,
Liliane Guerlou-Demourgues
,
François Weill
,
Alexia Lemoine
,
Marie-Anne Dourges
Journal articles
hal-03239512v1
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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 articles
hal-03229987v1
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Using computed infrared intensities for the reduction of vibrational configuration interaction bases
Vincent Le Bris
,
Marc Odunlami
,
Didier Bégué
,
Isabelle Baraille
,
Olivier Coulaud
Journal articles
hal-02524533v1
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A new fluorescent hemicryptophane for acetylcholine recognition with an unusual recognition mode
Nicolas Fantozzi
,
Rémi Pétuya
,
Alberto Insuasty
,
Augustin Long
,
Sara Lefevre
Journal articles
hal-02920449v1
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Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations
Orlando Villegas
,
Germain Vallverdu
,
Brice Bouyssière
,
Sócrates Acevedo
,
Jimmy Castillo
Journal articles
hal-03043502v1
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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 articles
hal-02972539v1
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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
Journal articles
hal-02172587v1
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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
Journal articles
hal-02095223v1
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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
Journal articles
hal-02095392v1
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Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions
H. Santos Silva
,
A. Alfarra
,
Germain Vallverdu
,
Didier Bégué
,
Brice Bouyssière
Journal articles
hal-01781969v1
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Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds
P. Guevara Level
,
Hugo Santos Silva
,
F. Spillebout
,
K. H. Michaelian
,
J. M. Shaw
Journal articles
hal-02429683v1
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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
Journal articles
hal-01680977v1
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A-VCI: A flexible method to efficiently compute vibrational spectra
Marc Odunlami
,
Vincent Le Bris
,
Didier Bégué
,
Isabelle Baraille
,
Olivier Coulaud
Journal articles
hal-01534134v1
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Surface reactivity of Li2MnO3: first-principles and experimental study
Ambroise Quesne-Turin
,
Delphine Flahaut
,
Laurence Croguennec
,
Germain Vallverdu
,
Joachim Allouche
Journal articles
hal-01670660v1
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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
Journal articles
hal-01495814v1
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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
Journal articles
hal-03227479v1
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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
Journal articles
hal-01495764v1
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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)
Journal articles
hal-01310708v1
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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
Journal articles
hal-01536056v1
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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 articles
hal-01536057v1
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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
Journal articles
hal-01536058v1
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First-principle calculation of core level binding energies of Li x PO y N z solid electrolyte
Émilie Guille
,
Isabelle Baraille
,
Germain Vallverdu
Journal articles
hal-03227484v1
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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⟩
Journal articles
hal-01536060v1
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On Discerning Intermolecular and Intramolecular Vibrations in Experimental Acene Spectra
Faustine Spillebout
,
Isabelle Baraille
,
John M Shaw
,
Didier Bégué
Journal articles
hal-03225302v1
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Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations
K H Michaelian
,
S A Oladepo
,
J M Shaw
,
X Liu
,
Isabelle Baraille
Journal articles
hal-03227487v1
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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 articles
hal-01536064v1
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Piezoelectricity of SrTiO3: an ab initio description.
A. Erba
,
Kh. E. El-Kelany
,
M. Ferrero
,
Isabelle Baraille
,
Michel Rérat
Journal articles
hal-01536063v1
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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
Journal articles
hal-00713263v1
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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
Journal articles
hal-01499190v1
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Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes
E. Amzallag
,
D. Ehinon
,
Hervé Martinez
,
Michel Rérat
,
Isabelle Baraille
Journal articles
hal-01498388v1
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New investigations on the surface reactivity of layered lithium oxides
Nathalie Andreu
,
Isabelle Baraille
,
Hervé Martinez
,
Rémi Dedryvère
,
Michel Loudet
Journal articles
hal-01498387v1
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DL_POLY_2 adaptations for solvation studies
P-A Cazade
,
Patrice Bordat
,
Isabelle Baraille
,
Ross Brown
,
W Smith
Journal articles
hal-03225298v1
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Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field
Daniel Ehinon
,
Isabelle Baraille
,
Michel Rérat
Journal articles
hal-03225300v1
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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
Journal articles
hal-01503978v1
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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
Journal articles
hal-01536065v1
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Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4.
Gopalkrishna M. Bhalerao
,
Olivier Cambon
,
Julien Haines
,
Claire Levelut
,
Alain Mermet
Journal articles
hal-00634490v1
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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⟩
Journal articles
hal-01536048v1
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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 articles
hal-03225305v1
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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 articles
hal-03227496v1
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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
Journal articles
hal-03227499v1
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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⟩
Journal articles
hal-01536049v1
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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
Journal articles
hal-01504345v1
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First principles studies of SnTiO3 perovskite as a potential ferroelectric material.
Samir F. Matar
,
Mass A. Subramanian
,
Isabelle Baraille
Journal articles
hal-01536051v1
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|
Surface properties of LiCoO2 investigated by XPS analyses and theoretical calculations
Laurence Dahéron
,
Hervé Martinez
,
Rémi Dedryvère
,
Isabelle Baraille
,
Michel Ménétrier
Journal articles
hal-03225304v1
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|
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
Journal articles
hal-01536050v1
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|
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
Journal articles
hal-03227498v1
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|
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 articles
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⟩
Journal articles
hal-01536052v1
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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 articles
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
Journal articles
hal-01498392v1
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|
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⟩
Journal articles
hal-01536055v1
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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⟩
Journal articles
hal-01536053v1
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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
Journal articles
hal-01536027v1
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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
Journal articles
hal-01504003v1
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|
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
Journal articles
hal-01536028v1
|
|
The specific behavior of MxTiS2 (x=1/4, M=Fe, Ni) surfaces probed by scanning microscopy (STM and AFM)
Y Tison
,
H Martinez
,
Isabelle Baraille
,
M Loudet
,
D Gonbeau
Journal articles
hal-03225286v1
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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 articles
hal-01536029v1
|
|
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 articles
hal-03225289v1
|
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Theoretical determination of the ionization cross-section of water.
H. Dupin
,
Isabelle Baraille
,
C. Larrieu
,
Michel Rérat
,
Alain Dargelos
Journal articles
hal-01536030v1
|
|
A variational approach of the calculation of Franck-Condon factors: the F2BO emission spectrum.
Isabelle Baraille
,
C. Larrieu
,
Alain Dargelos
,
M. Chaillet
Journal articles
hal-01536031v1
|
|
Further theoretical analyses (2D and 3D) of Ni1/4TiS2 probed by XPS/STM studies
Isabelle Baraille
,
Hervé Martinez
,
Yann Tison
,
Danielle Gonbeau
,
Michel Loudet
Journal articles
hal-01498396v1
|
|
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
Journal articles
hal-03225291v1
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|
Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN.
H. Dupin
,
Isabelle Baraille
,
C. Larrieu
,
Alain Dargelos
Journal articles
hal-01536033v1
|
|
Electronic structure of pyrite-type manganese disulphide ( p MnS 2 ) : An ab initio study
Rémy Tappero
,
Isabelle Baraille
,
Albert Lichanot
Journal articles
hal-03225284v1
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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 articles
hal-03225279v1
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On the structural, electronic and magnetic properties of spinel
F Freyria Freyria Fava
,
Isabelle Baraille
,
A Lichanot
,
C Larrieu
,
R Dovesi
Journal articles
hal-03225274v1
|
|
Ab initio calculation of the electronic spectrum and ionization potentials of hydrazine
Marie-Pierre Habas
,
Isabelle Baraille
,
Christiane Larrieu
,
Max Chaillet
Journal articles
hal-03225294v1
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|
Lattice dynamics of magnesium using pseudopotential and ab initio Hartree-Fock approaches
F. Marinelli
,
M. Roche
,
Isabelle Baraille
,
Claude Pouchan
Journal articles
hal-03225281v1
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|
Interstitial Orbitals for Simple Metals: 2D Systems
Isabelle Baraille
,
Marie-Bernadette Lepetit
Journal articles
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
Journal articles
hal-01536040v1
|
|
An ab initio Hartree—Fock study of electronic and structural properties of MgH2
Isabelle Baraille
,
Claude Pouchan
,
Mauro Causa
,
Cesare Pisani
Journal articles
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
Journal articles
hal-01536041v1
|