| First-principles study of the structural, electronic, and optical properties of Ga 2 O 3 in its monoclinic and hexagonal phases H He, R Orlando, MA Blanco, R Pandey, E Amzallag, I Baraille, M Rérat Physical Review B 74 (19), 195123, 2006 | 735 | 2006 |
| Surface Properties of LiCoO2 Investigated by XPS Analyses and Theoretical Calculations L Dahéron, H Martinez, R Dedryvère, I Baraille, M Ménétrier, C Denage, ... The Journal of Physical Chemistry C 113 (14), 5843-5852, 2009 | 163 | 2009 |
| Piezoelectricity of SrTiO: An ab initio description A Erba, KE El-Kelany, M Ferrero, I Baraille, M Rérat Physical Review B 88 (3), 035102, 2013 | 104 | 2013 |
| First principles studies of SnTiO3 perovskite as potential environmentally benign ferroelectric material SF Matar, I Baraille, MA Subramanian Chemical Physics 355 (1), 43-49, 2009 | 92 | 2009 |
| Molecular dynamics study of nanoaggregation in asphaltene mixtures: effects of the N, O, and S heteroatoms HS Silva, ACR Sodero, B Bouyssiere, H Carrier, JP Korb, A Alfarra, ... Energy & Fuels 30 (7), 5656-5664, 2016 | 84 | 2016 |
| Investigation of the effect of sulfur heteroatom on asphaltene aggregation ACR Sodero, H Santos Silva, P Guevara Level, B Bouyssiere, JP Korb, ... Energy & Fuels 30 (6), 4758-4766, 2016 | 71 | 2016 |
| First-principles study of the optical properties of BeO in its ambient and high-pressure phases D Groh, R Pandey, MB Sahariah, E Amzallag, I Baraille, M Rerat Journal of Physics and Chemistry of Solids 70 (5), 789-795, 2009 | 71 | 2009 |
| The role of metalloporphyrins on the physical-chemical properties of petroleum fluids HS Silva, ACR Sodero, JP Korb, A Alfarra, P Giusti, G Vallverdu, D Bégué, ... Fuel 188, 374-381, 2017 | 60 | 2017 |
| Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior H Santos Silva, A Alfarra, G Vallverdu, D Bégué, B Bouyssière, I Baraille Petroleum Science 16 (3), 669-684, 2019 | 57 | 2019 |
| Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: Application to small water clusters D Bégué, I Baraille, PA Garrain, A Dargelos, T Tassaing The Journal of chemical physics 133 (3), 2010 | 56 | 2010 |
| Calculation of non-fundamental IR frequencies and intensities at the anharmonic level. I. The overtone, combination and difference bands of diazomethane, H2CN2 I Baraille, C Larrieu, A Dargelos, M Chaillet Chemical Physics 273 (2-3), 91-101, 2001 | 52 | 2001 |
| Experimental (X-Ray Photoelectron Spectroscopy) and theoretical studies of benzene based organics intercalated into layered double hydroxide S Fleutot, H Martinez, JC Dupin, I Baraille, C Forano, G Renaudin, ... Solid state sciences 13 (9), 1676-1686, 2011 | 46 | 2011 |
| 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 P Labéguerie, M Harb, I Baraille, M Rérat Physical Review B 81 (4), 045107, 2010 | 42 | 2010 |
| On the structural, electronic and magnetic properties of spinel FF Fava, I Baraille, A Lichanot, C Larrieu, R Dovesi Journal of Physics: Condensed Matter 9 (48), 10715, 1997 | 42 | 1997 |
| First principles calculations of solid–solid interfaces: an application to conversion materials for lithium-ion batteries L Martin, G Vallverdu, H Martinez, F Le Cras, I Baraille Journal of Materials Chemistry 22 (41), 22063-22071, 2012 | 37 | 2012 |
| Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra R Garnier, M Odunlami, V Le Bris, D Bégué, I Baraille, O Coulaud The Journal of Chemical Physics 144 (20), 2016 | 33 | 2016 |
| New investigations on the surface reactivity of layered lithium oxides N Andreu, I Baraille, H Martinez, R Dedryvère, M Loudet, D Gonbeau The Journal of Physical Chemistry C 116 (38), 20332-20341, 2012 | 33 | 2012 |
| On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data T Tassaing, PA Garrain, D Bégué, I Baraille The Journal of chemical physics 133 (3), 2010 | 32 | 2010 |
| Comparison between Hartree-Fock and Kohn-Sham electronic and structural properties for hexagonal-close-packed magnesium I Baraille, C Pouchan, M Causà, F Marinelli Journal of Physics: Condensed Matter 10 (48), 10969, 1998 | 32 | 1998 |
| Impact of H-bonds and porphyrins on asphaltene aggregation as revealed by molecular dynamics simulations H Santos Silva, A Alfarra, G Vallverdu, D Bégué, B Bouyssière, I Baraille Energy & fuels 32 (11), 11153-11164, 2018 | 31 | 2018 |
