Search Results - "Belzunces, Bastien"

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

“…Metamitron (Meta), an herbicide, and fenhexamid (Fen), a fungicide, are authorized by the European Union to be used in agriculture. This article reports…”
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Translocation of flexible and tensioned ssDNA through in silico designed hydrophobic nanopores with two constrictions by Rattu, Punam, Belzunces, Bastien, Haynes, Taylor, Skylaris, Chris-Kriton, Khalid, Syma

“…Protein-inspired nanopores with hydrophobic constriction regions have previously been shown to offer some promise for DNA sequencing. Here we explore a series…”
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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca(2+) -montmorillonite clay surfaces by Belzunces, Bastien, Hoyau, Sophie, Benoit, Magali, Tarrat, Nathalie, Bessac, Fabienne

“…Atrazine, a pesticide belonging to the s-triazine family, is one of the most employed pesticides. Due to its negative impact on the environment, it has been…”
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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+‐montmorillonite clay surfaces by Belzunces, Bastien, Hoyau, Sophie, Benoit, Magali, Tarrat, Nathalie, Bessac, Fabienne

“…Atrazine, a pesticide belonging to the s‐triazine family, is one of the most employed pesticides. Due to its negative impact on the environment, it has been…”
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Interaction of Metamitron and Fenhexamid with Ca 2+ -Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study by Belzunces, Bastien, Hoyau, Sophie, Bessac, Fabienne

“…Metamitron (Meta), an herbicide, and fenhexamid (Fen), a fungicide, are authorized by the European Union to be used in agriculture. This article reports…”
Get full text

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

“…Fenhexamid, N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide, a fungicide, is authorized in the European Union to be used in agriculture. Active…”
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Pesticide interaction with environmentally important cations: A molecular dynamics and DFT study of metamitron and fenhexamid by Belzunces, Bastien, Hoyau, Sophie, Cuny, Jérôme, Bessac, Fabienne

“…[Display omitted] •Wide exploration of PES of pesticide complexes via dynamical simulations.•Theoretical analysis of interaction energies in complexes of…”
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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca 2+ -montmorillonite clay surfaces by 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^sup 2+^-montmorillonite clay surfaces by Belzunces, Bastien, Hoyau, Sophie, Benoit, Magali, Tarrat, Nathalie, Bessac, Fabienne

“…Atrazine, a pesticide belonging to the s-triazine family, is one of the most employed pesticides. Due to its negative impact on the environment, it has been…”
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Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions by Goldey, Matthew B, Belzunces, Bastien, Head-Gordon, Martin

“…Attenuated second order Møller–Plesset theory (MP2) captures intermolecular binding energies at equilibrium geometries with high fidelity with respect to…”
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