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
737 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
105 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
85 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
72 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
47 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
33 2010 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
32 2018 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