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Periodic density functional study of Rh and Pd interaction with the (100)MgO surface

 Tzonka Mineva , Valentin Alexiev , Corinne Lacaze-Dufaure , Emilia Sicilia , Claude Mijoul , et al.
Journal of Molecular Structure: THEOCHEM, 2009, 9 (1-3), pp.59-66. ⟨10.1016/j.theochem.2009.01.025⟩
Article dans une revue hal-00385953v1

Organosilicon PECVD films for BTEX gases detection

 Ghadi Dakroub , Thomas Duguet , Jerome Esvan , Corinne Lacaze-Dufaure , Stéphanie Roualdès , et al.
Balard Chemistry Conferences, Jun 2021, Montpellier, France
Communication dans un congrès hal-03758108v1
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8-Hydroxyquinoline complexes (Alq3) on Al(111): atomic scale structure, energetics and charge distribution

 Yann Bulteau , Nathalie Tarrat , Nadine Pébère , Corinne Lacaze-Dufaure
New Journal of Chemistry, 2020, 44 (35), pp.15209-15222. ⟨10.1039/D0NJ02824J⟩
Article dans une revue hal-03033595v2
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Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model

 Mohamed Hadj-Kali , Vincent Gerbaud , Xavier Joulia , Corinne Lacaze-Dufaure , Claude Mijoule , et al.
Journal of Molecular Modeling, 2008, vol. 14 n° 7., 571-580 available on : http://oatao.univ-toulouse.fr/928/1/gerbaud_928.pdf. ⟨10.1007/s00894-008-0301-4⟩
Article dans une revue hal-00475978v1
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Toward a computational and experimental model of a poly-epoxy surface

 Thomas Duguet , Camille Bessaguet , Maëlenn Aufray , Jérôme Esvan , Cédric Charvillat , et al.
Applied Surface Science, 2015, vol. 324, pp. 605-611. ⟨10.1016/j.apsusc.2014.10.096⟩
Article dans une revue hal-01105225v1

Modèle de SUrface de Membranes Organosiliciées (SUMO) - Reactivity to organic vapors at PECVD PDMS-like surfaces for gas detection and membrane separation

 Ghadi Dakroub , T. Duguet , Corinne Lacaze-Dufaure , Stéphanie Roualdès , V. Rouessac
Journée interne 2019 de l’Institut Carnot Chimie Balard Cirimat, 2019, Lézignan Corbières, France
Communication dans un congrès hal-03789683v1
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DFT studies of the bonding mechanism of 8-hydroxyquinoline and derivatives on the (111) aluminum surface

 Fatah Chiter , Corinne Lacaze-Dufaure , Hao Tang , Nadine Pébère
Physical Chemistry Chemical Physics, 2015, 17 (34), pp.22243-22258. ⟨10.1039/c5cp03095a⟩
Article dans une revue hal-01264340v1

Effect of van der Waals corrections on DFT-computed metallic surface properties

 Fatah Chiter , van Bac Nguyen , Nathalie Tarrat , Magali Benoit , Hao Tang , et al.
Materials Research Express, 2016, 3 (4), pp.046501. ⟨10.1088/2053-1591/3/4/046501⟩
Article dans une revue hal-01755491v1
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DFT Simulation of XPS Reveals Cu/Epoxy Polymer Interfacial Bonding

 Thomas Duguet , Andreas Gavrielides , Jérôme Esvan , Tzonka Mineva , Corinne Lacaze-Dufaure
Journal of Physical Chemistry C, 2019, 123 (51), pp.30917-30925. ⟨10.1021/acs.jpcc.9b07772⟩
Article dans une revue hal-02450673v1

Modeling of gas/surface interactions for functional polymers

 Thomas Duguet , Ghadi Dakroub , Stephanie Roualdes , V. Rouessac , Corinne Lacaze-Dufaure
6th International Conference from Nanoparticles and Nanomaterials to Nanodevices and Nanosystems (IC4N), Jun 2019, Corfu, Greece
Communication dans un congrès hal-02934132v1

A twin-screw extruder for oil extraction: I. Direct expression of oleic sunflower seeds

 Corinne Dufaure , J. Leyris , L. Rigal , Zephirin Z. Mouloungui
Journal of the American Oil Chemists' Society, 1999, 76 (9), pp.1073-1079
Article dans une revue hal-02692974v1

A twin-screw extruder for oil extraction: II. Alcohol extraction of oleic sunflower seeds

 Corinne Dufaure , Zephirin Z. Mouloungui , L. Rigal
Journal of the American Oil Chemists' Society, 1999, 76 (9), pp.1081-1085
Article dans une revue hal-02697622v1
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Electronic structure of tetra(4-aminophenyl)porphyrin studied by photoemission, UV–Vis spectroscopy and density functional theory

 Luca Giovanelli , H.-L. Lee , Corinne Lacaze-Dufaure , Mathieu Koudia , Sylvain Clair , et al.
Journal of Electron Spectroscopy and Related Phenomena, 2017, 218, pp.40-45. ⟨10.1016/j.elspec.2017.05.005⟩
Article dans une revue hal-01669998v1
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Effect of catalytic conditions on the synthesis of new aconitate esters

 William Piang-Siong , Pascale de Caro , Corinne Lacaze-Dufaure , Alain Shum Cheong Sing , William Hoareau
Industrial Crops and Products, 2011, vol. 35 (1), pp. 203-210
Article dans une revue hal-00717594v1
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A poly-epoxy surface explored by Hartree-Fock ΔSCF simulations of C1s XPS spectra

 Andreas Gavrielides , Thomas Duguet , Jérôme Esvan , Corinne Lacaze-Dufaure , Paul S. Bagus
Journal of Chemical Physics, 2016, vol. 145 (n° 7), pp. 074703-1-074703-7. ⟨10.1063/1.4960762⟩
Article dans une revue hal-01374287v1
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Controlling Solvation and Mass Transport Properties of Biobased Solvents through CO2 Expansion: A Physicochemical and Molecular Modeling Study

 Emanuel Granero-Fernandez , Corinne Lacaze-Dufaure , Jean-Stéphane Condoret , Vincent Gerbaud , Yaocihuatl Medina-Gonzalez
Industrial and engineering chemistry research, 2019, 58 (41), pp.18942-18964. ⟨10.1021/acs.iecr.9b02218⟩
Article dans une revue hal-02344614v1
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DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface

 Anne Hémeryck , Alessandro Motta , Corinne Lacaze-Dufaure , Dominique Costa , Philippe Marcus
Applied Surface Science, 2017, 426, pp.PP.107-115. ⟨10.1016/j.apsusc.2017.07.161⟩
Article dans une revue hal-01574752v1
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Insight at the atomic scale of corrosion inhibition: DFT study of 8-hydroxyquinoline on oxidized aluminum surfaces

 Fatah Chiter , Dominique Costa , Nadine Pébère , Philippe Marcus , Corinne Lacaze-Dufaure
Physical Chemistry Chemical Physics, 2023, 25 (5), pp.4284-4296. ⟨10.1039/D2CP04626A⟩
Article dans une revue hal-04272054v1
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Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses

 Corinne Lacaze-Dufaure , Yann Bulteau , Nathalie Tarrat , David Loffreda , Pierre Fau , et al.
Inorganic Chemistry, 2022, 61 (19), pp.7274-7285. ⟨10.1021/acs.inorgchem.1c03870⟩
Article dans une revue hal-03656554v1
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Density functional theoretical study of Cun, Aln (n = 4-31) and copper doped aluminum clusters: Electronic properties and reactivity with atomic oxygen

 Corinne Lacaze-Dufaure , Christine Blanc , Georges Mankowski , Claude Mijoule
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2007, vol. 601, pp. 1544-1553. ⟨10.1016/j.susc.2007.01.015⟩
Article dans une revue hal-00805998v1
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Comparative study of bulk and surface compositions of plasma polymerized organosilicon thin films

 Ghadi Dakroub , Thomas Duguet , Jérôme Esvan , Corinne Lacaze-Dufaure , Stephanie Roualdes , et al.
Surfaces and Interfaces, 2021, 25, pp.101256. ⟨10.1016/j.surfin.2021.101256⟩
Article dans une revue hal-03246033v1
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Density functional study of copper segregation in aluminum

 Anouar Benali , Corinne Lacaze-Dufaure , Joseph Morillo
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2011, vol. 605, pp. 341-350. ⟨10.1016/j.susc.2010.10.040⟩
Article dans une revue hal-00842550v1

Reactivity to organic vapors at PECVD PDMS-like surfaces for gas detection and membrane separation

 Ghadi Dakroub , Corinne Lacaze-Dufaure , Thomas Duguet , Stephanie Roualdes , V. Rouessac
Plathinium2019, Sep 2019, Antibes, France
Poster de conférence hal-02933637v1
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CO2‑Expanded alkyl acetates: physicochemical and molecular modeling study and applications in chemical processes

 Emanuel Granero-Fernandez , Devin Machin , Corinne Lacaze-Dufaure , Séverine Camy , Jean-Stéphane Condoret , et al.
ACS Sustainable Chemistry & Engineering, 2018, 6 (6), pp.7627-7637. ⟨10.1021/acssuschemeng.8b00454⟩
Article dans une revue hal-01808278v1
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Corrosion protection of Al(111) by 8-hydroxyquinoline: a comprehensive DFT study

 Fatah Chiter , Marie-Laure Bonnet , Corinne Lacaze-Dufaure , Hao Tang , Nadine Pébère
Physical Chemistry Chemical Physics, 2018, 20 (33), pp.21474-21486. ⟨10.1039/c8cp03312a⟩
Article dans une revue hal-02049604v1

Reactivity to organic vapors at PECVD PDMS-like surfaces for gas detection and membrane separation

 Ghadi Dakroub , Thomas Duguet , Corinne Lacaze-Dufaure , Stephanie Roualdes , V. Rouessac
Journées GSO-JMJC-JED, Oct 2019, Montpellier, France
Communication dans un congrès hal-02964860v1

Development of polymers surfaces models and their reactivity with gas

 Thomas Duguet , Ghadi Dakroub , Stephanie Roualdes , V. Rouessac , Corinne Lacaze-Dufaure
16th International Conference on Nanosciences & Nanotechnologies (NN19), Jul 2019, Thessaloniki, Greece
Communication dans un congrès hal-02934126v1
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Plasma Polymerized Organosilicon Thin Films for Volatile Organic Compound (VOC) Detection

 Ghadi Dakroub , Thomas Duguet , Corinne Lacaze-Dufaure , Stéphanie Roualdès , Arie van der Lee , et al.
plasma, 2023, 6 (3), pp.563-576. ⟨10.3390/plasma6030039⟩
Article dans une revue hal-04225315v1
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Correction: Insight at the atomic scale of corrosion inhibition: DFT study of 8-hydroxyquinoline on oxidized aluminum surfaces

 Fatah Chiter , Dominique Costa , Nadine Pébère , Philippe Marcus , Corinne Lacaze-Dufaure
Physical Chemistry Chemical Physics, 2023, 25 (7), pp.5886-5886. ⟨10.1039/d3cp90045b⟩
Article dans une revue hal-04286253v1
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Model of the DGEBA-EDA Epoxy Polymer: Experiments and Simulation Using Classical Molecular Dynamics

 Andreas Gavrielides , Thomas Duguet , Maëlenn Aufray , Corinne Lacaze-Dufaure
International Journal of Polymer Science, 2019, 2019, pp.9604714. ⟨10.1155/2019/9604714⟩
Article dans une revue hal-02042899v1
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