Asphaltene aggregation studied by molecular dynamics simulations: role of the molecular architecture and solvents on the supramolecular or colloidal behavior
Santos Silva, H., Alfarra, A., Vallverdu, G., Bégué, D., Bouyssiere, B., Baraille, I.
Published in Petroleum science (01.06.2019)
Published in Petroleum science (01.06.2019)
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Sensitivity of Asphaltene Aggregation toward the Molecular Architecture under Desalting Thermodynamic Conditions
Santos Silva, H, Alfarra, A, Vallverdu, G, Bégué, D, Bouyssiere, B, Baraille, I
Published in Energy & fuels (15.03.2018)
Published in Energy & fuels (15.03.2018)
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Impact of H‑Bonds and Porphyrins on Asphaltene Aggregation As Revealed by Molecular Dynamics Simulations
Santos Silva, H, Alfarra, A, Vallverdu, G, Bégué, D, Bouyssiere, B, Baraille, I
Published in Energy & fuels (15.11.2018)
Published in Energy & fuels (15.11.2018)
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Journal Article
Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation?
Munoz, G, Gunessee, B K, Bégué, D, Bouyssiere, B, Baraille, I, Vallverdu, G, Santos Silva, H
Published in RSC advances (26.03.2019)
Published in RSC advances (26.03.2019)
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Role of the porphyrins and demulsifiers in the aggregation process of asphaltenes at water/oil interfaces under desalting conditions: a molecular dynamics study
Santos Silva, H., Alfarra, A., Vallverdu, G., Bégué, D., Bouyssiere, B., Baraille, I.
Published in Petroleum science (01.06.2020)
Published in Petroleum science (01.06.2020)
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Journal Article
Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds
Guevara Level, P, Santos Silva, H, Spillebout, F, Michaelian, K. H, Shaw, J. M, Baraille, I, Bégué, D
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.09.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.09.2017)
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Experimental (X-Ray Photoelectron Spectroscopy) and theoretical studies of benzene based organics intercalated into layered double hydroxide
Fleutot, S., Martinez, H., Dupin, J.C., Baraille, I., Forano, C., Renaudin, G., Gonbeau, D.
Published in Solid state sciences (01.09.2011)
Published in Solid state sciences (01.09.2011)
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Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN
Halo, M, Casassa, S, Maschio, L, Pisani, C, Dovesi, R, Ehinon, D, Baraille, I, Rérat, M, Usvyat, D
Published in Physical chemistry chemical physics : PCCP (01.01.2011)
Published in Physical chemistry chemical physics : PCCP (01.01.2011)
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A new route for local probing of inner interactions within a layered double hydroxide/benzene derivative hybrid material
FLEUTOT, S, DUPIN, J. C, BARAILLE, I, FORANO, C, RENAUDIN, G, LEROUX, F, GONBEAU, D, MARTINEZ, H
Published in Physical chemistry chemical physics : PCCP (01.01.2009)
Published in Physical chemistry chemical physics : PCCP (01.01.2009)
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Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations
Michaelian, K.H., Oladepo, S.A., Shaw, J.M., Liu, X., Bégué, D., Baraille, I.
Published in Vibrational spectroscopy (01.09.2014)
Published in Vibrational spectroscopy (01.09.2014)
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The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling
Bordat, P., Bégué, D., Brown, R., Marbeuf, A., Cardy, H., Baraille, I.
Published in International journal of quantum chemistry (05.07.2012)
Published in International journal of quantum chemistry (05.07.2012)
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Journal Article
Study of intercalated Ti atom in tetrahedral or octahedral sites of titanium disulfide (001) surfaces: theoretical scanning tunneling microscopy images
Amzallag, E, Baraille, I, Martinez, H, Rérat, M, Gonbeau, D
Published in The Journal of chemical physics (07.01.2008)
Published in The Journal of chemical physics (07.01.2008)
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