2023

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Léa Farouil, Yolène Duchaudé, Léa Zozo, Muriel Sylvestre, Florent Lafay, et al.. Cyclic voltammetry of immobilized particles as an alternative pesticide screening method for Aedes aegypti mosquitoes. Journal of Solid State Electrochemistry, 2023, ⟨10.1007/s10008-023-05398-w⟩. ⟨hal-03989889⟩

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Angelo Pio Sebaaly, Hugo Dias, Lorraine Christ, Lynda Merzoud, Henry Chermette, et al.. Insight into the Varying Reactivity of Different Catalysts for CO2 Cycloaddition into Styrene Oxide: An Experimental and DFT Study. International Journal of Molecular Sciences, 2023, 24 (3), pp.2123. ⟨10.3390/ijms24032123⟩. ⟨hal-04002418⟩

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Djamel Taharchaouche, Nadjia Latelli, Hafida Merouani, Boussebbat Wahiba, Naima Mechehoud, et al.. Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023. ⟨hal-03917879⟩

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Gaëlle Daniele, Florent Lafay, Carine Arnaudguilhem, Sandra Mounicou, Alain Geffard, et al.. Evaluation of the accumulation of the iodinated contrast agents diatrizoic acid and iohexol in Dreissena polymorpha mollusks. Chemosphere, 2023, 312 (1), pp.137153. ⟨10.1016/j.chemosphere.2022.137153⟩. ⟨hal-03870563⟩

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Dalila Kamli, Douniazed Hannachi, Djamila Samsar, Henry Chermette. Bis-TTF-Ge derivates: Promising Linear and Nonlinear Optical Properties, a Theoretical Investigation. New Journal of Chemistry, In press, ⟨10.1039/D2NJ03671A⟩. ⟨hal-03900567⟩

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Henry Chermette, Chafia Sobhi, Lynda Merzoud, Souad Bouasla, Abdelmalek Khorief Nacereddine, et al.. Understanding the Mechanism and Regio-and Stereo selectivity of [3+2] Cycloaddition Reactions between Substituted Azomethine ylide and 3,3,3-Trifluoro-1-nitroprop-1-ene, within the Molecular Electron Density Theory. Journal of Computational Chemistry, In press. ⟨hal-03932754⟩

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Valentina Calabrese, Arnaud Salvador, Yohann Clément, Thomas Alexandre Brunet, Anabelle Espeyte, et al.. Challenges and perspectives in MS-based omics approaches for ecotoxicology studies: An insight on Gammarids sentinel amphipods. Frontiers in Analytical Science, 2023, 3, pp.1118494. ⟨10.3389/frans.2023.1118494⟩. ⟨hal-03986050⟩

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2022

Journal articles

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Aurélien Scalabre, Yohann Clément, Florence Guillière, Sophie Ayciriex, Ségolène Gaillard, et al.. Early detection of ureteropelvic junction obstruction in neonates with prenatal diagnosis of renal pelvis dilatation using 1H NMR urinary metabolomics. Scientific Reports, 2022, 12 (1), pp.13406. ⟨10.1038/s41598-022-17664-4⟩. ⟨hal-03745903⟩

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Emmanuelle Lebeau-Roche, Gaëlle Daniele, Aurélie Fildier, Christelle Bonnefoy, Cyril Turiès, et al.. Time and dose-dependent impairment of liver metabolism in Gasterosteus aculeatus following exposure to diclofenac (DCF) highlighted by LC-HRMS untargeted metabolomics. Science of the Total Environment, 2022, pp.159801. ⟨10.1016/j.scitotenv.2022.159801⟩. ⟨hal-03839504⟩

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Julien Faugere, Thomas Alexandre Brunet, Yohann Clément, Anabelle Espeyte, Olivier Geffard, et al.. Development of a multi-omics extraction method for ecotoxicology: investigation of the reproductive cycle of Gammarus fossarum. Talanta, 2022, 253, pp.123806. ⟨10.1016/j.talanta.2022.123806⟩. ⟨hal-03773623⟩

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Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison Chapman, Shubin Liu, et al.. Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents. Frontiers in Chemistry, 2022, 10, ⟨10.3389/fchem.2022.906674⟩. ⟨hal-03726252⟩

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Peter Blaha, Henry Chermette. Dedication: Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion of His 80th Birthday. Computation, 2022, 10 (5), pp.78. ⟨10.3390/computation10050078⟩. ⟨hal-03675490⟩

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Ahlem Khireddine, Mebarek Boukelkoul, Yusuf Atalay, Ömer Tamer, Lynda Merzoud, et al.. Structural, Electronic, Thermodynamic, Optical and Nonlinear Optical Properties of Curcumin Complexes with Transition Metals: DFT and TD‐DFT Study. ChemistrySelect, 2022, 7 (14), pp.Article Number: 202104442. ⟨10.1002/slct.202104442⟩. ⟨hal-03675433⟩

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Nawel Redjem, Salima Lakehal, Aicha Lakehal, Christophe Morell, Lynda Merzoud, et al.. Reactivity and a Charge-Transfer Model Analysis in Aminopolycarboxylic–Metal Complexes. Inorganic Chemistry, 2022, 61 (11), pp.4673-4680. ⟨10.1021/acs.inorgchem.1c03860⟩. ⟨hal-03669573⟩

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Eric Brémond, Vincent Tognetti, Henry Chermette, Juan Carlos Sancho-García, Laurent Joubert, et al.. Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations. Journal of Chemical Theory and Computation, 2022, pp.acs.jctc.1c00981. ⟨10.1021/acs.jctc.1c00981⟩. ⟨hal-03519879⟩

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2021

Journal articles

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Fatima Mechachti, Salima Lakehal, Aicha Lakehal, Christophe Morell, Lynda Merzoud, et al.. Predicted structure and selectivity of 3d transition metal complexes with glutamic N , N -bis(carboxymethyl) acid. New Journal of Chemistry, 2021, 45 (39), pp.18366-18378. ⟨10.1039/d1nj03298d⟩. ⟨hal-03508470⟩

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Aurélien Cuchet, Anthony Anchisi, Frédéric Schiets, Yohann Clément, Pierre Lantéri, et al.. Determination of Enantiomeric and Stable Isotope Ratio Fingerprints of Active Secondary Metabolites in Neroli (Citrus aurantium L.) Essential Oils for Authentication by Multidimensional Gas Chromatography and GC-C/P-IRMS. Journal of Chromatography B - Analytical Technologies in the Biomedical and Life Sciences, 2021, pp.123003. ⟨10.1016/j.jchromb.2021.123003⟩. ⟨hal-03403765⟩

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Aurélien Cuchet, Anthony Anchisi, Philippe Telouk, Yijiao Yao, Frédéric Schiets, et al.. Multi-element (13C, 2H and 34S) bulk and compound-specific stable isotope analysis for authentication of Allium species essential oils. Food Control, 2021, 126, pp.108086. ⟨10.1016/j.foodcont.2021.108086⟩. ⟨hal-03181336⟩

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Lynda Merzoud, Frédéric Guégan, Henry Chermette, Christophe Morell. Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints. Journal of Computational Chemistry, 2021, 42 (19), pp.1364-1372. ⟨10.1002/jcc.26548⟩. ⟨hal-03279437⟩

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Abdelmalek Khorief Nacereddine, Lynda Merzoud, Christophe Morell, Henry Chermette. A computational investigation of the selectivity and mechanism of the Lewis acid catalyzed oxa‐Diels–Alder cycloaddition of substituted diene with benzaldehyde. Journal of Computational Chemistry, 2021, 42 (18), pp.1296-1311. ⟨10.1002/jcc.26547⟩. ⟨hal-03279446⟩

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Emmanuelle Bignon, Natacha Gillet, Tao Jiang, Christophe Morell, Elise Dumont. A Dynamic View of the Interaction of Histone Tails with Clustered Abasic Sites in a Nucleosome Core Particle. Journal of Physical Chemistry Letters, 2021, 12 (25), pp.6014-6019. ⟨10.1021/acs.jpclett.1c01058⟩. ⟨hal-03279410⟩

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Diane Bijou, Thibaut Cornier, Shashank Mishra, Lynda Merzoud, Henry Chermette, et al.. Synthesis and Thermal Behavior of Heteroleptic γ‐Substituted Acetylacetonate‐Alkoxides of Titanium. European Journal of Inorganic Chemistry, 2021, 2021 (20), pp.1976-1983. ⟨10.1002/ejic.202100209⟩. ⟨hal-04002613⟩

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Meriem Zaidi, Douniazed Hannachi, Henry Chermette. Correlation between Second Ionization Potential and Nonlinear Optical Properties of Bivalent Transition-Metal Complexes: A Quantum Chemical Study. Inorganic Chemistry, 2021, 60 (9), pp.6616-6632. ⟨10.1021/acs.inorgchem.1c00412⟩. ⟨hal-03267358⟩

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Tingting Fu, Oskar Knittelfelder, Yohann Clément, Eric Testet, Nicolas Elie, et al.. Shotgun lipidomics and mass spectrometry imaging unveil diversity and dynamics in Gammarus fossarum lipid composition. iScience, 2021, 24 (2), pp.1-44. ⟨10.1016/j.isci.2021.102115⟩. ⟨hal-03134038⟩

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R. Cai, Y. Li, Yohan Clément, D. Li, C. Dubois, et al.. Orbitool: a software tool for analyzing online Orbitrap mass spectrometry data. Atmospheric Measurement Techniques, 2021, 14 (3), pp.2377-2387. ⟨10.5194/amt-14-2377-2021⟩. ⟨hal-03206148⟩

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Jorge Martínez‐araya, Christophe Morell. The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal‐organic Mo‐Oxo catalyst. Journal of Computational Chemistry, 2021, 42 (16), pp.1118-1125. ⟨10.1002/jcc.26526⟩. ⟨hal-03225031⟩

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Miguel Alonso de La Peña, Lynda Merzoud, Walid Lamine, A. Tuel, Henry Chermette, et al.. Robust pyrrole-Schiff base Zinc complexes as novel catalysts for the selective cycloaddition of CO2 to epoxides. Journal of CO2 Utilization, 2021, 44, pp.101380. ⟨10.1016/j.jcou.2020.101380⟩. ⟨hal-03171575⟩

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Douniazed Hannachi, Nour El Houda Amrane, Lynda Merzoud, Henry Chermette. Exploring the Antioxidant Activity of Thiaflavan Compounds: a Quantum Chemical Study. New Journal of Chemistry, 2021, 45, pp.13451-13462. ⟨10.1039/D1NJ01996A⟩. ⟨hal-03275493⟩

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Sébastien Menant, Frédéric Guégan, Vincent Tognetti, Lynda Merzoud, Laurent Joubert, et al.. Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon–Halogen Bonds. Molecules, 2021, 26 (20), pp.6218. ⟨10.3390/molecules26206218⟩. ⟨hal-03449144⟩

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2020

Journal articles

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Frédéric Guégan, Vincent Tognetti, Jorge Martínez-Araya, Henry Chermette, Lynda Merzoud, et al.. A statistical thermodynamics view of electron density polarisation: application to chemical selectivity. Physical Chemistry Chemical Physics, 2020, 22 (41), pp.23553-23562. ⟨10.1039/d0cp03228j⟩. ⟨hal-02995165⟩

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Tingting Fu, Janina Oetjen, Manuel Chapelle, Alexandre Verdu, Matthias Szesny, et al.. In situ isobaric lipid mapping by MALDI-ion mobility separation-mass spectrometry imaging. Journal of Mass Spectrometry, 2020, 55 (9), pp.e4531. ⟨10.1002/jms.4531⟩. ⟨hal-03740080⟩

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Elie Akanny, Sandrine Bourgeois, Anne Bonhommé, Carine Commun, Anne Doleans-Jordheim, et al.. Development of enteric polymer-based microspheres by spray-drying for colonic delivery of Lactobacillus rhamnosus GG. International Journal of Pharmaceutics, 2020, 584, pp.119414. ⟨10.1016/j.ijpharm.2020.119414⟩. ⟨hal-02924127⟩

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Fabien Goudon, Yohann Clément, Lionel Ripoll. Controlled Release of Retinol in Cationic Co-Polymeric Nanoparticles for Topical Application. Cosmetics, 2020, 7 (2), pp.29. ⟨10.3390/cosmetics7020029⟩. ⟨hal-03151777⟩

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Mahboubeh Poor Kalhor, Henry Chermette, Danielle Ballivet-Tkatchenko. Dimethyl Carbonate Synthesis from CO 2 and Dimethoxytin(IV) Complexes: The Anatomy of the Alkylation Step Viewed from DFT Modeling. Industrial and engineering chemistry research, 2020, 59 (15), pp.6867-6873. ⟨10.1021/acs.iecr.9b05491⟩. ⟨hal-02555024⟩

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Elie Akanny, Anne Bonhommé, Carine Commun, Anne Doleans‐jordheim, Carole Farre, et al.. Surface-enhanced Raman spectroscopy using uncoated gold nanoparticles for bacteria discrimination. Journal of Raman Spectroscopy, 2020, 51 (4), pp.619-629. ⟨10.1002/jrs.5827⟩. ⟨hal-02456008⟩

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Paul Geerlings, Eduardo Chamorro, Pratim Kumar Chattaraj, Frank de Proft, José Gázquez, et al.. Conceptual density functional theory: status, prospects, issues. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2020, 139 (2), pp.36. ⟨10.1007/s00214-020-2546-7⟩. ⟨hal-02473087⟩

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Harry Ramanantoanina, Lynda Merzoud, Jules Tshishimbi Muya, Henry Chermette, Claude A. Daul. Electronic Structure and Photoluminescence Properties of Eu(η9-C9H9)2. Journal of Physical Chemistry A, 2020, 124 (1), pp.152-164. ⟨10.1021/acs.jpca.9b09755⟩. ⟨hal-02459300⟩

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Frédéric Guégan, T. Pigeon, F. de Proft, Vincent Tognetti, Laurent Joubert, et al.. Understanding Chemical Selectivity through Well Selected Excited States. Journal of Physical Chemistry A, 2020, 124 (4), pp.633-641. ⟨10.1021/acs.jpca.9b09978⟩. ⟨hal-02472987⟩

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Walid Lamine, Salima Boughdiri, Lorraine Christ, Lynda Merzoud, Christophe Morell, et al.. Relaxation of Kohn-Sham orbitals of organometallic complexes during the approach of a nucleophilic reactant (or an electron approach): the case of [sal(ph)en](2) Zn complexes. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2020, 139, pp.Article number: 7. ⟨10.1007/s00214-019-2511-5⟩. ⟨hal-02433302⟩

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Elie Akanny, Anne Bonhommé, François Bessueille, Sandrine Bourgeois, Claire Bordes. Surface enhanced Raman spectroscopy for bacteria analysis: a review. Applied Spectroscopy Reviews, 2020, pp.1-43. ⟨10.1080/05704928.2020.1796698⟩. ⟨hal-02919975⟩

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2019

Journal articles

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Lynda Merzoud, Amar Saal, Christophe Morell, Henry Chermette. Substituent Effect on the Himbert Intramolecular Arene/Allene Diels–Alder Reaction: NBO Analysis and State Specific Dual Descriptors. Journal of Physical Chemistry A, 2019, 123 (50), pp.10730-10738. ⟨10.1021/acs.jpca.9b08773⟩. ⟨hal-02438859⟩

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Frédéric Guégan, Julie Jung, Boris Le Guennic, François Riobé, Olivier Maury, et al.. Evidencing under-barrier phenomena in a Yb( iii ) SMM: a joint luminescence/neutron diffraction/SQUID study. Inorganic Chemistry Frontiers, 2019, 6 (11), pp.3152-3157. ⟨10.1039/C9QI00726A⟩. ⟨hal-02357834⟩

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Douniazed Hannachi, Mohamed Fahim Haroun, Ahlem Khireddine, Henry Chermette. Optical and nonlinear optical properties of Ln(Tp) 2 , where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study. New Journal of Chemistry, 2019, 43 (36), pp.14377-14389. ⟨10.1039/C9NJ03232K⟩. ⟨hal-02437905⟩

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Maryam Rahimi, Saeid Jamehbozorgi, Henry Chermette, Reza Ghiasi, Mahboubeh Poor Kalhor. Computational study of substituent effect on the electronic properties of ferrocylidene acetophenones complexes. Eurasian Chemical Communications, 2019, 1 (5), pp.411-418. ⟨10.33945/SAMI/ECC.2019.5.1⟩. ⟨hal-02437919⟩

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Maryam Rahimi, Henry Chermette, Saeed Jamehbozorgi, Reza Ghiasi, Mahboubeh Poor Kalhor. Theoretical Study of Substituent Effect on the Electronic and Optical Properties of 4-Substituted Ferrocenylethynylbenzenes. Russian Journal of Physical Chemistry A, Focus on Chemistry / Zhurnal fizicheskoi khimii, 2019, 93 (9), pp.1747-1753. ⟨10.1134/S0036024419090139⟩. ⟨hal-02437911⟩

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Estelle Guiard, Bénédicte Lelièvre, Magali Rouyer, Frank Zerbib, Bertrand Diquet, et al.. Bismuth Concentrations in Patients Treated in Real-Life Practice with a Bismuth Subcitrate-Metronidazole-Tetracycline Preparation: The SAPHARY Study. Drug Safety, 2019, 42 (8), pp.993-1003. ⟨10.1007/s40264-019-00821-6⟩. ⟨hal-02483136⟩

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Elie Akanny, Anne Bonhommé, Carine Commun, Anne Doleans-Jordheim, François Bessueille, et al.. Development of uncoated near-spherical gold nanoparticles for the label-free quantification of Lactobacillus rhamnosus GG by surface-enhanced Raman spectroscopy. Analytical and Bioanalytical Chemistry, 2019, 411 (21), pp.5563-5576. ⟨10.1007/s00216-019-01938-4⟩. ⟨hal-02437233⟩

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Juan Andres, Paul Ayers, Roberto A Boto, Ramon Carbó‐dorca, Henry Chermette, et al.. Nine questions on energy decomposition analysis. Journal of Computational Chemistry, 2019, 40 (26), pp.2248-2283. ⟨10.1002/jcc.26003⟩. ⟨hal-02330538⟩

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Sabrina Di masi, Alvaro Garcia cruz, Francesco Canfarotta, Todd Cowen, Pédro Marote, et al.. Synthesis and Application of Ion‐Imprinted Nanoparticles in Electrochemical Sensors for Copper (II) Determination. ChemNanoMat, 2019, 5 (6), pp.754-760. ⟨10.1002/cnma.201900056⟩. ⟨hal-02437980⟩

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Mathilde Fontaine, Yohann Clément, Nicolas Blanc, Claire Demesmay. Hexavalent chromium release from leather over time natural ageing vs accelerated ageing according to a multivariate approach. Journal of Hazardous Materials, 2019, 368, pp.811-818. ⟨10.1016/j.jhazmat.2018.12.112⟩. ⟨hal-02076711⟩

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Yohann Clément, Alexandra Gaubert, Anne Bonhommé, Pédro Marote, Ashley Mungroo, et al.. RAMAN spectroscopy combined with advanced chemometric methods: a new approach for detergent deformulation. Talanta, 2019, 195, pp.441-446. ⟨10.1016/j.talanta.2018.11.064⟩. ⟨hal-01937751⟩

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Rola Mostafa, Eric Brémond, Carlo Adamo, Ilaria Ciofini, Christophe Morell, et al.. Does the gradient-regulated connection improve the description of correlated metal bond properties?. International Journal of Quantum Chemistry, 2019, pp.e25831. ⟨10.1002/qua.25831⟩. ⟨hal-01937247⟩

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Lassaad Barhoumi, Francesca Bellagambi, Federico Vivaldi, Abdoullatif Baraket, Yohann Clément, et al.. Ultrasensitive Immunosensor Array for TNF-α Detection in Artificial Saliva using Polymer-Coated Magnetic Microparticles onto Screen-Printed Gold Electrode. Sensors, 2019, 19 (3), pp.692. ⟨10.3390/s19030692⟩. ⟨hal-02092911⟩

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Walid Lamine, S. Boughdiri, L. Christ, Christophe Morell, Henry Chermette. Coordination chemistry of Zn2+ with Sal(ph)en ligands: Tetrahedral coordination or penta-coordination? a DFT analysis. Journal of Computational Chemistry, 2019, 40 (5), pp.717-725. ⟨10.1002/jcc.25755⟩. ⟨hal-02020130⟩

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Christelle Bonnefoy, Aurélie Fildier, Audrey Buleté, Claire Bordes, Jeanne Garric, et al.. Untargeted analysis of nanoLC-HRMS data by ANOVA-PCA to highlight metabolites in Gammarus fossarum after in vivo exposure to pharmaceuticals. Talanta, 2019, 202, pp.221-229. ⟨10.1016/j.talanta.2019.04.028⟩. ⟨hal-02124467⟩

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Marwa Manachou, Christophe Morell, Henry Chermette, Salima Boughdiri. Theoretical study of the mechanism and regioselectivity in the formation of pyrazolo[1,5-a]- [1,3,5]-triazines and pyrazolo[1,5-a]-[1,3,5]triazinones: a DFT study. Chemical Physics Letters, 2019, 727, pp.95-104. ⟨10.1016/j.cplett.2019.04.054⟩. ⟨hal-02108912⟩

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Elie Akanny, Anne Bonhommé, Laurence Bois, Sylvain Minot, Sandrine Bourgeois, et al.. Development and Comparison of Surface-Enhanced Raman Scattering Gold Substrates for In Situ Characterization of ‘Model’ Analytes in Organic and Aqueous Media. Chemistry Africa, 2019, 2, pp.1-12. ⟨10.1007/s42250-019-00053-2⟩. ⟨hal-02119126⟩

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2018

Journal articles

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Salima Lakehal, Aicha Lakehal, Malika Bouchagour, Christophe Morell, Henry Chermette. Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2). Journal of Molecular Modeling, 2018, 24 (11), pp.Article Number: 327. ⟨10.1007/s00894-018-3852-z⟩. ⟨hal-01915888⟩

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Alvaro Garcia-Cruz, Michael J. Lee, Nadia Zine, Monique Sigaud, Pédro Marote, et al.. Biopatterning of antibodies on poly(pyrrole)-nanowires using nanocontact printing: Surface characterization. Materials Science and Engineering: C, 2018, 91, pp.466-474. ⟨10.1016/j.msec.2018.05.047⟩. ⟨hal-01900243⟩

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Lynda Bouarab-Chibane, Valérian Forquet, Yohann Clément, Pierre Lanteri, Claire Bordes, et al.. Effect of interactions of plant phenolics with bovine meat proteins on their antibacterial activity. Food Control, 2018, 90, pp.189-198. ⟨10.1016/j.foodcont.2018.03.006⟩. ⟨hal-01803310⟩

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Manon Lascol, Sandrine Bourgeois, C. Barratier, Pedro Marote, Pierre Lantéri, et al.. Development of pectin microparticles by using ionotropic gelation with chlorhexidine as cross-linking agent. International Journal of Pharmaceutics, 2018, 542 (1-2), pp.205 - 212. ⟨10.1016/j.ijpharm.2018.03.011⟩. ⟨hal-01744673⟩

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Alvaro Garcia-Cruz, Faiza Nessark, Michael Lee, Nadia Zine, Monique Sigaud, et al.. Efficient fabrication of poly(pyrrole)-nanowires through innovative nanocontact printing, using commercial CD as mold, on flexible thermoplastics substrates: Application for cytokines immunodetection. Sensors and Actuators B: Chemical, 2018, 255, pp.2520-2530. ⟨10.1016/j.snb.2017.09.057⟩. ⟨hal-01646793⟩

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Emeric Jeamet, Jean Septavaux, Alexandre Héloin, Marion Donnier-Marechal, Melissa Dumartin, et al.. Wetting the lock and key enthalpically favours polyelectrolyte binding. Chemical Science, 2018, 10, pp.277-283. ⟨10.1039/C8SC02966K⟩. ⟨hal-01917669⟩

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Lynda Merzoud, Amar Saal, Ramdane Moussaoui, Ourida Ouamerali, Christophe Morell, et al.. Fluorine substituent effect on the stereochemistry of catalyzed and non-catalyzed Diels–Alder reactions. The case of R-butenone with cyclopentadiene: a computational assessment of the mechanism. Physical Chemistry Chemical Physics, 2018, 20 (23), pp.16102-16116. ⟨10.1039/c8cp00985f⟩. ⟨hal-01858417⟩

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Walid Lamine, Salima Boughdiri, Erwan Jeanneau, Corinne Sanglar, Christophe Morell, et al.. Unexpected Structure of a Helical N 4 -Schiff-Base Zn(II) Complex and Its Demetallation: Experimental and Theoretical Studies. ChemPhysChem, 2018, 19, pp.2938-2946. ⟨10.1002/cphc.201800514⟩. ⟨hal-01900229⟩

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Frédéric Guégan, François Riobé, Olivier Maury, Julie Jung, Boris Le Guennic, et al.. Teaching an old molecule new tricks Evidence and rationalisation of the slow magnetisation dynamics in [DyTp2Acac]. Inorganic Chemistry Frontiers, 2018, 5 (6), pp.1346-1353. ⟨10.1039/c8qi00174j⟩. ⟨hal-01835016⟩

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Frédéric Guégan, Walid Lamine, Henry Chermette, Christophe Morell. Comment on “Revisiting the definition of local hardness and hardness kernel” by C. A. Polanco-Ramirez, M. Franco-Pérez, J. Carmona-Espíndola, J. L. Gázquez and P. W. Ayers, Phys. Chem. Chem. Phys. , 2017, 19 , 12355. Physical Chemistry Chemical Physics, 2018, 20 (13), pp.9006-9010. ⟨10.1039/c7cp04100d⟩. ⟨hal-01803639⟩

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2017

Journal articles

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N’garam Nambatingar, Yohann Clément, Alain Merle, Tchadanaye New Mahamat, Pierre Lanteri. Heavy Metal Pollution of Chari River Water during the Crossing of N’Djamena (Chad). Toxics, 2017, 5 (4), pp. Article Number: 26 ⟨10.3390/toxics5040026⟩. ⟨hal-01682202⟩

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Audrey Mazière, Anna Chrostowska, Clovis Darrigan, Alain Dargelos, Alain Graciaa, et al.. Electronic structure of BN-aromatics: Choice of reliable computational tools. Journal of Chemical Physics, 2017, 147 (16), pp.Article Number: 164306. ⟨10.1063/1.4993297⟩. ⟨hal-01646162⟩

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Emmanuelle Bignon, Marco Marazzi, Vanessa Besancenot, Hugo Gattuso, Guillaume Drouot, et al.. Ibuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process . Scientific Reports, 2017, 7, pp. Article Number: 8885 ⟨10.1038/s41598-017-09406-8⟩. ⟨hal-01583391⟩

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Alain Ramon Miranda-Quintana, Marco Martinez Gonzalez, David Hernandez-Castillo, Luis A Montero-Cabrera, Paul W. Ayers, et al.. Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study . Journal of Molecular Modeling, 2017, 23 (8), pp.Article Number: 236 ⟨10.1007/s00894-017-3382-0⟩. ⟨hal-01579378⟩

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Faiza Nessark, Ahmed Zouaoui, Alvaro Garcia-Cruz, Anne Bonhommé, Michael Lee, et al.. Fabrication of new polypyrrole/silicon nitride hybrid materials for potential applications in electrochemical sensors: Synthesis and characterization. Journal of Macromolecular Science Part A Pure and Applied Chemistry, 2017, 54 (11), pp.827-834. ⟨10.1080/10601325.2017.1336728⟩. ⟨hal-01658249⟩

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Vincent Tognetti, Frédéric Guégan, Dominique Luneau, Henry Chermette, Christophe Morell, et al.. Structural effects in octahedral carbonyl complexes: an atoms-in-molecules study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2017, 136 (7), pp.85. ⟨10.1007/s00214-017-2116-9⟩. ⟨hal-01574762⟩

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Josiane Saadé, Nina Declas, Pedro Marote, Claire Bordes, Karine Faure. Functionalization of cyclic olefin copolymer substrates with polyethylene glycol diacrylate for the in situ synthesis of immobilized nanoparticles. Journal of Materials Science, 2017, 52 (8), pp.4509-4520. ⟨10.1007/s10853-016-0696-8⟩. ⟨hal-01515322⟩

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François Dehez, Hugo Gattuso, Emmanuelle Bignon, Christophe Morell, Elise Dumont, et al.. Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates. Nucleic Acids Research, 2017, 45 (7), pp.3654-3662. ⟨10.1093/nar/gkx148⟩. ⟨hal-01518937⟩

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R. Ben Said, K. Essalah, K. Sanhoury, K. Hussein, S. Boughdiri, et al.. DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2. Journal of Molecular Modeling, 2017, 23 (4), pp.Article Number: 146. ⟨10.1007/s00894-017-3263-6⟩. ⟨hal-01539994⟩

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Emmanuelle Bignon, Tomáš Dršata, Christophe Morell, Filip Lankaš, Elise Dumont. Interstrand cross-linking implies contrasting structural consequences for DNA: insights from molecular dynamics. Nucleic Acids Research, 2017, 45 (4), pp.2188-2195. ⟨10.1093/nar/gkw1253⟩. ⟨hal-01449663⟩

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2016

Journal articles

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Amélie Levet, Claire Bordes, Yohann Clément, Pierre Mignon, Christophe Morell, et al.. Acute aquatic toxicity of organic solvents modeled by QSARs.. Journal of Molecular Modeling, 2016, 22 (12), pp.article number: 288. ⟨10.1007/s00894-016-3156-0⟩. ⟨hal-01546591⟩

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Noura Khemiri, Sabri Messaoudi, Fathi Moussa, Manef Abderrabba, Henry Chermette. Theoretical investigation on two different mechanisms of fulleropyrrolidine formation . Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (12), pp.265. ⟨10.1007/s00214-016-2018-2⟩. ⟨hal-01539745⟩

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Marion Lascol, Sandrine Bourgeois, Florence Guillière, Marie Hangouët, Guy Raffin, et al.. Pectin gelation with chlorhexidine: Physico-chemical studies in dilute solutions. Carbohydrate Polymers, 2016, 150, pp.159-165. ⟨10.1016/j.carbpol.2016.05.014⟩. ⟨hal-01355493⟩

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Alvaro Garcia-Cruz, Michael Lee, Pedro Marote, Nadia Zine, Monique Sigaud, et al.. Large area in situ fabrication of poly(pyrrole)-nanowires on flexible thermoplastic films using nanocontact printing . Materials Research Express, 2016, 3 (8), pp. Article Number: 085018 ⟨10.1088/2053-1591/3/8/085018⟩. ⟨hal-01544850⟩

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Amélie Levet, Claire Bordes, Yohann Clément, Pierre Mignon, Henry Chermette, et al.. Solvent database and in silico classification: A new methodology for solvent substitution and its application for microencapsulation process.. International Journal of Pharmaceutics, 2016, 509 (1-2), pp.454-464. ⟨10.1016/j.ijpharm.2016.05.053⟩. ⟨hal-01546589⟩

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Alexandra Gaubert, Jéremy Jeudy, Blandine Rougemont, Claire Bordes, Jérôme Lemoine, et al.. Identification and absolute quantification of enzymes in laundry detergents by liquid chromatography tandem mass spectrometry. Analytical and Bioanalytical Chemistry, 2016, 408 (17), pp.4669-4681. ⟨10.1007/s00216-016-9550-8⟩. ⟨hal-01356216⟩

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Alexandra Gaubert, Patrick Jame, Claire Bordes, Yohann Clément, Sylvie Guibert, et al.. Determination of surfactant bio-sourced origin by isotope-ratio mass spectrometry . Rapid Communications in Mass Spectrometry, 2016, 30 (9), pp.1108-1114 ⟨10.1002/rcm.7537⟩. ⟨hal-01363813⟩

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Walid Lamine, Salima Boughdiri, Lorraine Christ, Christophe Morell, Henry Chermette. Ill-advised self-interaction contribution in modelling anionic attack along a reaction path. Molecular Physics, 2016, 114 (7-8), pp.1066-1075. ⟨10.1080/00268976.2015.1134828⟩. ⟨hal-01363810⟩

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Alexandra Gaubert, Yohann Clément, Anne Bonhommé, Benjamin Burger, Delphine Jouan-Rimbaud Bouveresse, et al.. Characterization of surfactant complex mixtures using Raman spectroscopy and signal extraction methods: application to laundry detergent deformulation. Analytica Chimica Acta, 2016, 915, pp.36-48. ⟨10.1016/j.aca.2016.02.016⟩. ⟨hal-01363725⟩

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Florian Trichard, Valérian Forquet, Nicole Delépine-Gilon, C. P. Lienemann, Franck Baco-Antoniali. Detection and quantification of sulfur in oil products by laser-induced breakdown spectroscopy for on-line analysis. Spectrochimica Acta Part B: Atomic Spectroscopy, 2016, 118, pp.72-80. ⟨10.1016/j.sab.2016.02.001⟩. ⟨hal-01357854⟩

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Elise Dumont, Raymond Grüber, Emmanuelle Bignon, Christophe Morell, Yohann Moreau, et al.. Probing the reactivity of singlet oxygen with purines. Nucleic Acids Research, 2016, 44 (1), pp.56-62. ⟨10.1093/nar/gkv1364⟩. ⟨hal-01271590⟩

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Josiane Saadé, Claire Bordes, Guy Raffin, Marie Hangouët, Pédro Marote, et al.. Response surface optimization of miniemulsion: application to UV synthesis of hexyl acrylate nanoparticles. Colloid and Polymer Science, 2016, 294 (1), pp.27-36. ⟨10.1007/s00396-015-3778-2⟩. ⟨hal-01252718⟩

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Frédéric Guégan, Vincent Tognetti, Laurent Joubert, Henry Chermette, Dominique Luneau, et al.. Towards the first theoretical scale of the trans effect in octahedral complexes . Physical Chemistry Chemical Physics, 2016, 18 (2), pp.982-990 ⟨10.1039/c5cp04982b⟩. ⟨hal-01363811⟩

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Valérian Forquet, Carles Miro Sabate, Henry Chermette, Guy Jacob, Emilie Labarthe, et al.. Energetic properties of rocket propellants evaluated through the computational determination of heats of formation of nitrogen-rich compounds. Chemistry - An Asian Journal, 2016, 11 (5), pp.730-744. ⟨10.1002/asia.201501204⟩. ⟨hal-01363814⟩

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Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, François Dehez, Alexandros G. Georgakilas, et al.. Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion. Nucleic Acids Research, 2016, 44 (18), pp.8588-8599. ⟨10.1093/nar/gkw773⟩. ⟨hal-01449647⟩

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Elise Dumont, Raymond Grüber, Emmanuelle Bignon, Christophe Morell, Juan Aranda, et al.. Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B-DNA Helix. Chemistry - A European Journal, 2016, 22 (35), pp.12358-12362. ⟨10.1002/chem.201601287⟩. ⟨hal-01449792⟩

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Hugo Gattuso, Elodie Durand, Emmanuelle Bignon, Christophe Morell, Alexandros G. Georgakilas, et al.. Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity. Journal of Physical Chemistry Letters, 2016, 7 (19), pp.3760-3765. ⟨10.1021/acs.jpclett.6b01692⟩. ⟨hal-01449702⟩

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2015

Journal articles

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Philippe Namour, Laurent Schmitt, Bertrand Moulin, Guillaume Fantino, Claire Bordes, et al.. Stream pollution concentration in riffle geomorphic units (Yzeron basin, France). Science of the Total Environment, 2015, 532, 532, pp.80-90. ⟨10.1016/j.scitotenv.2015.05.057⟩. ⟨hal-01229882⟩

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Christophe Morell, Vincent Tognetti, Emmanuelle Bignon, Elise Dumont, Noemi Hernandez-Haro, et al.. Insights into the chemical meanings of the reaction electronic flux. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, 134 (11), pp.133. ⟨10.1007/s00214-015-1730-7⟩. ⟨hal-01363815⟩

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Karim Harrath, Khaled Essalah, Christophe Morell, Henry Chermette, Salima Boughdiri. Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, 134, pp.98. ⟨10.1007/s00214-015-1694-7⟩. ⟨hal-01363816⟩

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Vincent Tognetti, Christophe Morell, Laurent Joubert. Atomic electronegativities in molecules. Chemical Physics Letters, 2015, 635, pp.111-115. ⟨10.1016/j.cplett.2015.05.057⟩. ⟨hal-01229352⟩

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Emmanuelle Bignon, Hugo Gattuso, Christophe Morell, Elise Dumont, Antonio Monari. DNA Photosensitization by an "Insider": Photophysics and Triplet Energy Transfer of 5-Methyl-2-pyrimidone Deoxyribonucleoside. Chemistry - A European Journal, 2015, 21 (32), pp.11509-11516. ⟨10.1002/chem.201501212⟩. ⟨hal-01186698⟩

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Douniazed Hannachi, Nadia Ouddai, Michel Arotcarena, Henry Chermette. Addition-fragmentation reaction of thionoesters compounds in free-radical polymerisation (methyl, cyanomethyl and styryl): a theoretical interpretation. Molecular Physics, 2015, 113 (13-14), pp.1541-1550. ⟨10.1080/00268976.2014.985275⟩. ⟨hal-01186730⟩

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Christelle Machon, Claire Bordes, Emeline Cros-Perrial, Yohann Clément, Lars Petter Jordheim, et al.. Use of designed experiments for the improvement of pre-analytical workflow for the quantification of intracellular nucleotides in cultured cell lines. Journal of Chromatography A, 2015, 1405, pp.116-125. ⟨10.1016/j.chroma.2015.05.069⟩. ⟨hal-01186720⟩

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Vincent Tognetti, Christophe Morell, Laurent Joubert. Quantifying electro/nucleophilicity by partitioning the dual descriptor. Journal of Computational Chemistry, 2015, 36 (9), pp.649-659. ⟨10.1002/jcc.23840⟩. ⟨hal-01187097⟩

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Emmanuelle Lemerya, Stéphanie Briançon, Yves Chevalier, Claire Bordes, Thierry Oddos, et al.. Skin toxicity of surfactants: structure/toxicity relationships. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2015, 469, pp.166-179. ⟨10.1016/j.colsurfa.2015.01.019⟩. ⟨hal-01187182⟩

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Maggy Hologne, Alexandra Gaubert, Sanglar Corinne, Claire Bordes, Hervé Casabianca. New validation of molecular mass measurements by means of 2D DOSY H-1 NMR experiments: application to surfactants. Comptes Rendus. Chimie, 2015, 18 (2), pp.187-192. ⟨10.1016/j.crci.2014.05.008⟩. ⟨hal-01187373⟩

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Leila Sadr-Arani, Pierre Mignon, Henry Chermette, Hassan Abdoul-Carime, Bernadette Farizon, et al.. Fragmentation mechanisms of cytosine, adenine and guanine ionized bases. Physical Chemistry Chemical Physics, 2015, 11 (17), pp.11813-11826. ⟨10.1039/c5cp00104h⟩. ⟨hal-01187073⟩

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F. Berthias, L. Feketeová, Henry Chermette, Valérian Forquet, Christophe Morell, et al.. Proton Migration in Clusters Consisting of Protonated Pyridine Solvated by Water Molecules. ChemPhysChem, 2015, 16 (15), pp.3151-3155. ⟨10.1002/cphc.201500465⟩. ⟨in2p3-01214889⟩

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H. Abdoul-Carime, F. Berthias, L. Feketeová, M. Marciante, F. Calvo, et al.. Cover Picture: Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell–Boltzmann Statistics versus Non‐Ergodic Events (Angew. Chem. Int. Ed. 49/2015). Angewandte Chemie International Edition, 2015, 54, pp.14685-14689. ⟨10.1002/anie.201509527⟩. ⟨in2p3-01220955⟩

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Shashank Mishra, Erwann Jeanneau, Stéphane Mangematin, Henry Chermette, Mahboubeh Poor Kalhor, et al.. A convenient and quantitative route to Sn(IV)-M M = Ti(IV), Nb(V), Ta(V) heterobimetallic precursors for dense mixed-metal oxide ceramics. Dalton Transactions, 2015, 44 (15), pp.6848-6862. ⟨10.1039/c5dt00339c⟩. ⟨hal-01149007⟩

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Franck de Proft, Valérian Forquet, Benjamin Ourri, Henry Chermette, Paul Geerlings, et al.. Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory. Physical Chemistry Chemical Physics, 2015, 17 (14), pp.9359-9368. ⟨10.1039/c4cp05454g⟩. ⟨hal-01187515⟩

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H. Abdoul-Carime, B. Farizon, M. Farizon, J.-C. Mulatier, J.-P. Dutasta, et al.. Solution vs. gas phase relative stability of the choline/acetylcholine cavitand complexes. Physical Chemistry Chemical Physics, 2015, 17, pp.4448-4457. ⟨10.1039/C4CP05354K⟩. ⟨in2p3-01111476⟩

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2014

Journal articles

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Stéphane Chambrey, Mahboubeh Poor Kalhor, Henry Chermette, Danielle Ballivet-Tkatchenko. Can Green Dimethyl Carbonate Synthesis be More Effective? A Catalyst Recycling Study Benefiting from Experimental Kinetics and DFT Modeling. Journal of the Brazilian Chemical Society, 2014, 25 (12), pp.2350-2355. ⟨10.5935/0103-5053.20140244⟩. ⟨hal-01119565⟩

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Linda Ayouni-Derouiche, Marie Méjean, Marie-Laure Milliand, Pierre Lantéri, Laury Gauthier, et al.. Development of efficient digestion procedures for quantitative determination of cobalt and molybdenum catalyst residues in carbon nanotubes. Carbon, 2014, 80, pp.59-67. ⟨10.1016/j.carbon.2014.08.025⟩. ⟨hal-01077228⟩

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Frédéric Guégan, Pierre Mignon, Vincent Tognetti, Laurent Joubert, Christophe Morell. Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands.. Physical Chemistry Chemical Physics, 2014, 16 (29), pp.15558-15569. ⟨10.1039/c4cp01613k⟩. ⟨hal-01071829⟩

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Mahboubeh Poor Kalhor, Raphael Wischert, Christophe Copéret, Henry Chermette. Reactivity of silica supported zirconium hydride towards N2O and CO2 probe molecules: a computational point of view. New Journal of Chemistry, 2014, 38 (8), pp.3717-3721. ⟨10.1039/c4nj00352g⟩. ⟨hal-01071872⟩

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Alvaro Garcia-Cruz, Nadia Zine, Monique Sigaud, Michael Lee, Pedro Marote, et al.. Controlled poly(pyrrole) patterning by microcontact printing on glass and poly(ethylene terephthalate) substrates. Microelectronic Engineering, 2014, 121, pp.161-174. ⟨10.1016/j.mee.2014.05.038⟩. ⟨hal-01070754⟩

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André Grand, Nelly Lidia Jorge, Christophe Morell, Jean Cadet, Leif A. Eriksson. Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product. Journal of Molecular Modeling, 2014, 20 (6), pp.2290-2299. ⟨10.1007/s00894-014-2290-9⟩. ⟨hal-01071816⟩

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Leila Sadr-Arani, Pierre Mignon, Henry Chermette, Thierry Douki. Theoretical and experimental study of the fragmentation of protonated uracil. Chemical Physics Letters, 2014, 605, pp.108-114. ⟨10.1016/j.cplett.2014.05.026⟩. ⟨hal-01071776⟩

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Agnèta Kiss, Claire Bordes, Corinne Buisson, Françoise Lasne, Pierre Lanteri, et al.. Data-handling strategies for metabonomic studies: example of the UHPLC-ESI/ToF urinary signature of tetrahydrocannabinol in humans. Analytical and Bioanalytical Chemistry, 2014, 406 (4), pp.1209-1219. ⟨10.1007/s00216-013-7199-0⟩. ⟨hal-00850196⟩

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Nadjia Latelli, Nadia Ouddai, Michel Arotçaréna, Philippe Chaumont, Pierre Mignon, et al.. Mechanism of addition-fragmentation reaction of thiocarbonyls compounds in free radical polymerization. A DFT study. Computational and Theoretical Chemistry, 2014, 1027, pp.39-45. ⟨10.1016/j.comptc.2013.10.018⟩. ⟨hal-00915177⟩

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Cécile Gavory, Robin Abderrahmen, Claire Bordes, Didier Chaussy, Mohamed Naceur Belgacem, et al.. Encapsulation of a pressure sensitive adhesive by spray-cooling: Optimum formulation and processing conditions. Advanced Powder Technology, 2014, 25 (1), pp.292-300. ⟨10.1016/j.apt.2013.05.004⟩. ⟨hal-00991047⟩

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Christophe Morell, Jose L Gazquez, Alberto Vela, Frédéric Guégan, Henry Chermette. Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors. Physical Chemistry Chemical Physics, 2014, 16 (48), pp.26832-26842. ⟨10.1039/c4cp03167a⟩. ⟨hal-01230136⟩

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Brigitte Pépin-Donat, Chiara Ottone, Christophe Morell, Christian Lombard, Aurélie Lefrançois, et al.. Electron Paramagnetic Resonance Tracing of Electronic Transfers in Push-Pull Copolymers/PCBM or Nanocrystal Composites. Journal of Physical Chemistry C, 2014, 118 (35), pp.20647-20660. ⟨10.1021/jp505812q⟩. ⟨hal-01070725⟩

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2013

Journal articles

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Pierre Mignon, Mariona Sodupe. Structural behaviors of cytosine into the hydrated interlayer of Na+-montmorillonite clay. An ab initio molecular dynamics study. Journal of Physical Chemistry C, 2013, 117 (49), pp.26179-26189. ⟨10.1021/jp4103383⟩. ⟨hal-00954677⟩

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Nesrine Ouadah, Tristan Doussineau, Thomas Hamada, Philippe Dugourd, Claire Bordes, et al.. Correlation between the charge of polymer particles in solution and in the gas phase investigated by zeta-potential measurements and electrospray ionization mass spectrometry.. Langmuir, 2013, 29 (46), pp.14074-14081. ⟨10.1021/la403516y⟩. ⟨hal-00954668⟩

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Amélie Levet, Claire Bordes, Yohann Clément, Pierre Mignon, Henry Chermette, et al.. Quantitative structure-activity relationship to predict acute fish toxicity of organic solvents. Chemosphere, 2013, 93 (6), pp.1094-1103. ⟨10.1016/j.chemosphere.2013.06.002⟩. ⟨hal-00877400⟩

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Eric Brémond, Mahboubeh Poor Kalhor, Diane Bousquet, Pierre Mignon, Ilaria Ciofini, et al.. Assessing the performances of some recently proposed density functionals for the description of organometallic structures. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2013, 132 (12), pp.UNSP 1401. ⟨10.1007/s00214-013-1401-5⟩. ⟨hal-00915704⟩

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Vincent Tognetti, Christophe Morell, Paul W. Ayers, Laurent Joubert, Henry Chermette. A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails.. Physical Chemistry Chemical Physics, 2013, 15 (34), pp.14465-14475. ⟨10.1039/c3cp51169c⟩. ⟨hal-00859861⟩

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Hafida Merouani, Christophe Morell, Nadia Ouddai, Henry Chermette. DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links. Canadian Journal of Chemistry, 2013, 91 (9), pp.811-820. ⟨10.1139/cjc-2012-0521⟩. ⟨hal-00877392⟩

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Christophe Morell, André Grand, Alejandro Toro-Labbé, Henry Chermette. Is hyper-hardness more chemically relevant than expected?. Journal of Molecular Modeling, 2013, 19 (7), pp.2893-2900. ⟨10.1007/s00894-013-1778-z⟩. ⟨hal-00850197⟩

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Vanessa Labet, Nelly Lidia Jorge, Christophe Morell, Thierry Douki, Jean Cadet, et al.. UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct - a DFT study of the oxetane intermediate ring opening. Photochemical & Photobiological Sciences , 2013, pp.1-8. ⟨10.1039/C3PP50069A⟩. ⟨hal-00842451⟩

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Pierre Mignon, Martin Tiano, Philippe Belmont, Alain Favre-Reguillon, Henry Chermette, et al.. Unusual reactivities of acridine derivatives in catalytic hydrogenation. A combined experimental and theoretical study. Journal of Molecular Catalysis A: Chemical, 2013, 371, pp.63-69. ⟨10.1016/j.molcata.2013.01.015⟩. ⟨hal-00877304⟩

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Emmanuelle Vulliet, Barbara Giroud, Pédro Marote. Determination of testosterone and its photodegradation products in surface waters using solid-phase extraction followed by LC-MS/MS analysis. Environmental Science and Pollution Research, 2013, 20 (1), pp.117-125. ⟨10.1007/s11356-012-1041-7⟩. ⟨hal-00993064⟩

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Leila Sadr Arani, Pierre Mignon, H. Abdoul-Carime, B. Farizon, M. Farizon, et al.. Hydrogen release from charged fragments of the uracil cation followed by their fragmentation: A DFT study. Chemical Physics Letters, 2013, 583, pp.165-169. ⟨10.1016/j.cplett.2013.07.082⟩. ⟨in2p3-00871668⟩

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2012

Journal articles

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Romain Simon, Marion Girod, Catherine Fonbonne, Arnaud Salvador, Yohann Clément, et al.. Total ApoE and ApoE4 isoform assays in an alzheimer's disease case-control study by targeted mass spectrometry (n=669): a pilot assay for methionine-containing proteotypic peptides. Molecular and Cellular Proteomics, 2012, 11 (11), pp.1389-1403. ⟨10.1074/mcp.M112.018861⟩. ⟨hal-00875286⟩

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Federico Musso, Pierre Mignon, Piero Ugliengo, Mariona Sodupe. Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study.. Physical Chemistry Chemical Physics, 2012, 14 (30), pp.10507-10514. ⟨10.1039/c2cp40756f⟩. ⟨hal-00877322⟩

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Lionel Ripoll, Claire Bordes, Pédro Marotte, Sabrina Etheve, Abdelhamid Elaissari, et al.. Polymer particle adsorption at textile/liquid interfaces: a simple approach for a new functionalization route. Polymer international, 2012, 61 (7), pp.1127-1135. ⟨10.1002/pi.4190⟩. ⟨hal-00877354⟩

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Leila Sadr Arani, Pierre Mignon, H. Abdoul-Carime, B. Farizon, M. Farizon, et al.. DFT study of the fragmentation mechanism of uracil RNA base.. Physical Chemistry Chemical Physics, 2012, 14 (28), pp.9855-9870. ⟨10.1039/c2cp40384f⟩. ⟨hal-00877324⟩

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Séverine Dumas, Jean-Yves Gauvrit, Pierre Lanteri. Development of quantitative analytical methods to measure the polymorphic composition of CL20 (Hexanitrohexaazaisowurtzitane - HNIW) with FTIR-NIR or FTIR-MIR spectroscopy using PLS regression. Propellants, Explosives, Pyrotechnics, 2012, 37 (3), pp.288-301. ⟨10.1002/prep.200900106⟩. ⟨hal-00877442⟩

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Corinne Sanglar, Tim Jansen, Marius C. Silaghi, Julien Mernier, Pierre Mignon, et al.. Study of Prepolymerization Complex Formation in the Synthesis of Steroid-Based Molecularly Imprinted Polymers. Analytical Chemistry, 2012, 84 (10), pp.4481-4488. ⟨10.1021/ac3003159⟩. ⟨hal-00786070⟩

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Sameh Ayadi, Pierre Mignon, Manef Abderrabba, Henry Chermette. Theoretical study of the polymerization of p-tert-butyl-anisol. International Journal of Quantum Chemistry, 2012, 112 (9), pp.2154-2159. ⟨10.1002/qua.23162⟩. ⟨hal-00877317⟩

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Maguy Abi Jaoudé, Jérôme Randon, Claire Bordes, Pierre Lanteri, Laurence Bois. A design of experiment approach to the sol-gel synthesis of titania monoliths for chromatographic applications. Analytical and Bioanalytical Chemistry, 2012, 403 (4), pp.1145-1155. ⟨10.1007/s00216-012-5761-9⟩. ⟨hal-00807467⟩

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Philippe Namour, Pascal Breil, Yohann Clément, Gil de Sousa, Jean-Pierre Chanet, et al.. The Water Framework Directive requires new tools for a better water quality monitoring. E - WAter, 2012, 1, pp.on-line. ⟨hal-00811608⟩

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Séverine Dumas, Jean-Yves Gauvrit, Pierre Lanteri. Determining the Polymorphic Purity of e-CL20 Contaminated by Other Polymorphs through the Use of FTIR Spectroscopy with PLS Regression. Propellants, Explosives, Pyrotechnics, 2012, 37 (2), pp.230-234. ⟨10.1002/prep.200900090⟩. ⟨hal-00704036⟩

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Dorothée Pliszczak, Claire Bordes, Sandrine Bourgeois, Pédro Marotte, Hassan Zahouani, et al.. Mucoadhesion evaluation of polysaccharide gels for vaginal application by using rheological and indentation measurements. Colloids and Surfaces B: Biointerfaces, 2012, 92, pp.168-174. ⟨10.1016/j.colsurfb.2011.11.039⟩. ⟨hal-00877405⟩

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Eric Brémond, D. Pilard, I. Ciofini, Henry Chermette, C. Adamo, et al.. Generalized gradient exchange functionals based on the gradient-regulated connection: a new member of the TCA family. Theoretica Chimica Acta, 2012, 131, pp.1184. ⟨10.1007/S00214-012-1184-0⟩. ⟨hal-00762130⟩

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Lionel Ripoll, Claire Bordes, Pedro Marotte, Sabrina Etheve, Abdelhamid Elaissari, et al.. Electrokinetic properties of bare or nanoparticle-functionalized textile fabrics. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2012, 397, pp.24-32. ⟨10.1016/j.colsurfa.2012.01.022⟩. ⟨hal-00703680⟩

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Pierre Mignon, Marc Pera-Titus, Henry Chermette. Oxo iron(IV) as an oxidative active intermediate of p-chlorophenol in the Fenton reaction: a DFT study.. Physical Chemistry Chemical Physics, 2012, 14 (11), pp.3766-3774. ⟨10.1039/c2cp23231f⟩. ⟨hal-00877340⟩

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Mahboubeh Poor Kalhor, Henry Chermette, Danielle Ballivet-Tkatchenko. Reactivity of dialkoxydibutylstannanes toward carbon dioxide: A DFT study of electronic and steric effects. Polyhedron, 2012, 32 (1), pp.73-77. ⟨10.1016/j.poly.2011.09.035⟩. ⟨hal-00697209⟩

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Pierre Mignon, Mariona Sodupe. Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorillonite.. Physical Chemistry Chemical Physics, 2012, 14 (2), pp.945-954. ⟨10.1039/c1cp22454a⟩. ⟨hal-00877343⟩

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Anne Piram, René Faure, Henry Chermette, Claire Bordes, Bernard Herbreteau, et al.. Photochemical behaviour of propranolol in environmental waters: the hydroxylated photoproducts. International Journal of Environmental Analytical Chemistry, 2012, 92 (1), pp.96-109. ⟨10.1080/03067319.2010.497920⟩. ⟨hal-00876038⟩

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Henry Chermette, Frédéric Lefebvre. Theoretical study of the four isomers of [Siw11o39]8−: Structure, stability and physical properties. Comptes Rendus. Chimie, 2012, 15 (2-3), pp.143-151. ⟨10.1016/j.crci.2011.09.002⟩. ⟨hal-00698507⟩

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2011

Journal articles

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Julien Boccard, Flavia Badoud, Elia Grata, Samia Ouertani, Mohamed Hanafi, et al.. A steroidomic approach for biomarkers discovery in doping control.. Forensic Science International, 2011, 213 (1-3), pp.85-94. ⟨10.1016/j.forsciint.2011.07.023⟩. ⟨hal-00877464⟩

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Dorothée Pliszczak, Sandrine Bourgeois, Claire Bordes, Jean-Pierre Valour, Marie-Andrée Mazoyer, et al.. Improvement of an encapsulation process for the preparation of pro- and prebiotics-loaded bioadhesive microparticles by using experimental design. European Journal of Pharmaceutical Sciences, 2011, 44 (1-2), pp.83-92. ⟨10.1016/j.ejps.2011.06.011⟩. ⟨hal-00703773⟩

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Jeff Espinas, Jérémie Pelletier, Erwan Jeanneau, Ulrich Darbost, Kai C. Szeto, et al.. Synthesis of novel tantalacalixarene complexes: first example of intramolecular CH activation of monodepleted aromatic ring. Organometallics, 2011, 30 (13), pp.3512-3521. ⟨10.1021/om200140u⟩. ⟨hal-00877430⟩

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Christophe Morell, Vanessa Labet, Paul W Ayers, Luigi Genovese, André Grand, et al.. Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).. Journal of Physical Chemistry A, 2011, 115 (27), pp.8032-8040. ⟨10.1021/jp202839u⟩. ⟨hal-00877379⟩

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Mouna Hnaien, Emilie Ruffin, Claire Bordes, Olivier Marcillat, Florence Lagarde, et al.. Integrity characterization of myoglobin released from poly(ε-caprolactone) microspheres using two analytical methods: UV/Vis spectrometry and conductometric bi-enzymatic biosensor. European Journal of Pharmaceutics and Biopharmaceutics, 2011, 78 (2), pp.298-305. ⟨10.1016/j.ejpb.2011.01.013⟩. ⟨hal-00703788⟩

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Christophe Morell, Paul W Ayers, André Grand, Henry Chermette. Application of the electron density force to chemical reactivity.. Physical Chemistry Chemical Physics, 2011, 13 (20), pp.9601-9608. ⟨10.1039/c0cp02083d⟩. ⟨hal-00877376⟩

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Agnèta Kiss, Anne-Laure Jacquet, Marie-Magdeleine Flament-Waton, Jean-Olivier Païssé, Jacques de Ceaurriz, et al.. Urinary signature of anabolic steroids and glucocorticoids in humans by LC-MS.. Talanta, 2011, 83 (5), pp.1769-1773. ⟨10.1016/j.talanta.2010.10.030⟩. ⟨hal-00591902⟩

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Mahboubeh Poor Kalhor, Henry Chermette, Stéphane Chambrey, Danielle Ballivet-Tkatchenko. From CO2 to dimethyl carbonate with dialkyldimethoxystannanes: the key role of monomeric species.. Physical Chemistry Chemical Physics, 2011, 13 (6), pp.2401-2408. ⟨10.1039/c0cp02089c⟩. ⟨hal-00877433⟩

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Xavier Rozanska, Françoise Delbecq, Philippe Sautet, Fréderic Lefebvre, Sergei Borshch, et al.. Polyoxometalate Grafting onto Silica: Stability Diagrams of H3PMo12O40 on {001}, {101}, and {111)-Cristobalite Surfaces Analyzed by DFT. Physical Chemistry Chemical Physics, 2011, 13 (35), pp.15955-15959. ⟨10.1039/C1CP21171D⟩. ⟨hal-00986811⟩

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