Atrazine Desorption Mechanism from an Hydrated Calcium Montmorillonite-A DFT Molecular Dynamics Study von Desdion, Quentin, Bessac, Fabienne, Hoyau, Sophie

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Chemical Bonding in Phosphane and Amine Complexes of Main Group Elements and Transition Metals von Bessac, Fabienne, Frenking, Gernot

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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca(2+) -montmorillonite clay surfaces von Belzunces, Bastien, Hoyau, Sophie, Benoit, Magali, Tarrat, Nathalie, Bessac, Fabienne

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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+‐montmorillonite clay surfaces von Belzunces, Bastien, Hoyau, Sophie, Benoit, Magali, Tarrat, Nathalie, Bessac, Fabienne

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Interaction of Metamitron and Fenhexamid with Ca 2+ -Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study von Belzunces, Bastien, Hoyau, Sophie, Bessac, Fabienne

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Desorption Mechanism of a Pesticide from a Hydrated Calcium Montmorillonite Unraveled by Molecular Dynamics Simulations von Belzunces, Bastien, Hoyau, Sophie, Cuny, Jérôme, Bessac, Fabienne

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Interaction of Metamitron and Fenhexamid with Ca2+‐Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study von Belzunces, Bastien, Hoyau, Sophie, Bessac, Fabienne

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Pesticide interaction with environmentally important cations: A theoretical study of atrazine in interaction with two Ca2+ cations von Bessac, Fabienne, Hoyau, Sophie

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Direct selected multireference configuration interaction calculations for large systems using localized orbitals von Ben Amor, Nadia, Bessac, Fabienne, Hoyau, Sophie, Maynau, Daniel

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Pesticide interaction with environmentally important cations: A theoretical study of atrazine von Bessac, Fabienne, Hoyau, Sophie

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Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid von Belzunces, Bastien, Hoyau, Sophie, Cuny, Jérôme, Bessac, Fabienne

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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca^sup 2+^-montmorillonite clay surfaces von Belzunces, Bastien, Hoyau, Sophie, Benoit, Magali, Tarrat, Nathalie, Bessac, Fabienne

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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca 2+ -montmorillonite clay surfaces von Belzunces, Bastien, Hoyau, Sophie, Benoit, Magali, Tarrat, Nathalie, Bessac, Fabienne

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Why Is BCl3 a Stronger Lewis Acid with Respect to Strong Bases than BF3? von Bessac, Fabienne, Frenking, Gernot

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DFT modeling of reactivity in an ionic liquid: How many ion pairs von Bessac, Fabienne, Maseras, Feliu

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Categorizing chlordecone potential degradation products to explore their environmental fate von Benoit, Pierre, Mamy, Laure, Servien, Rémi, Li, Ziang, Latrille, Eric, Rossard, Virginie, Bessac, Fabienne, Patureau, Dominique, Martin-Laurent, Fabrice

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Accuracy of Computational Chemistry Methods to Calculate Organic Contaminant Molecular Properties von Bonnot, Kevin, Benoit, Pierre, Hoyau, Sophie, Mamy, Laure, Patureau, Dominique, Servien, Rémi, Rapacioli, Mathias, Bessac, Fabienne

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TyPol – A new methodology for organic compounds clustering based on their molecular characteristics and environmental behavior von Servien, Rémi, Mamy, Laure, Li, Ziang, Rossard, Virginie, Latrille, Eric, Bessac, Fabienne, Patureau, Dominique, Benoit, Pierre

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OFT modeling of reactivity in an ionic liquid: How many ion pairs? von Bessac, Fabienne, Maseras, Feliu

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C−H Bond Activation of Benzene by Unsaturated η2-Cyclopropene and η2-Benzyne Complexes of Niobium von Boulho, Cédric, Oulié, Pascal, Vendier, Laure, Etienne, Michel, Pimienta, Véronique, Locati, Abel, Bessac, Fabienne, Maseras, Feliu, Pantazis, Dimitrios A, McGrady, John E

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