Search Results - "Benoit, Magali"

Fractionation of silicon isotopes in liquids: The importance of configurational disorder by Dupuis, Romain, Benoit, Magali, Nardin, Elise, Méheut, Merlin

“…Silicon isotopes are a promising tool to assess low-temperature geochemical processes such as weathering or chert precipitation. However, their use is hampered…”
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Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure by Dupuis, Romain, Dolado, Jorge S., Benoit, Magali, Surga, Jose, Ayuela, Andrés

“…Studies of the structure of hydroxides under pressure using neutron diffraction reveal that the high concentration of hydrogen is distributed in a disordered…”
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On Local Structure Equilibration of Ca 2+ in Solution by Ab Initio Molecular Dynamics by Moison, Hugo, Aufort, Julie, Benoit, Magali, Méheut, Merlin

“…Analyzing the stable isotopic ratio of Ca offers valuable insights into a wide range of applications from climate reconstruction to bone cancer diagnosis and…”
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Structural properties of glassy and liquid sodium tetrasilicate: comparison between ab initio and classical molecular dynamics simulations by Ispas, Simona, Benoit, Magali, Jund, Philippe, Jullien, Rémi

“…The structural properties of glassy and liquid sodium tetrasilicate Na 2Si 4O 9 are studied by Car–Parrinello molecular dynamics simulations. The results are…”
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Reassigning Hydrogen-Bond Centering in Dense Ice by Benoit, Magali, Romero, Aldo H., Marx, Dominik

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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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Calcium isotope fractionation in solids (silicates, carbonates, oxides) from Density Functional Theory: superiority of the PBEsol functional, and vibrational dragging by strong anionic groups by Meheut, Merlin, Mavromatis, Vasileios, Benoit, Magali, Schott, Jacques

“…The fractionation of Ca isotopes has been computed between various solids (calcite, dolomite, aragonite, lime CaO, diopside, grossular) based on six different…”
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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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On Local Structure Equilibration of Ca2+ in Solution by Ab Initio Molecular Dynamics by Moison, Hugo, Aufort, Julie, Benoit, Magali, Méheut, Merlin

“…Analyzing the stable isotopic ratio of Ca offers valuable insights into a wide range of applications from climate reconstruction to bone cancer diagnosis and…”
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The role of quantum effects and ionic defects in high-density ice by Benoit, Magali, Marx, Dominik, Parrinello, Michele

“…The shape of the proton-transfer potential between a donor and an acceptor heavy atom is known to depend strongly on the length of the hydrogen bond. It…”
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Electronic Structure and Conductivity of Off-stoichiometric and Si-doped Ge 2 Sb 2 Te 5 Crystals from Multiple-Scattering Theory by Sinha-Roy, Rajarshi, Louiset, Antonin, Benoit, Magali, Calmels, Lionel

“…The transport properties of the phase-change material Ge2Sb2Te5 can be tuned by controlling its atomic structure and concentration of charge carriers. Moving…”
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Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li+(aq) by Dupuis, Romain, Benoit, Magali, Tuckerman, Mark E, Méheut, Merlin

“…Equilibrium fractionation of stable isotopes is critically important in fields ranging from chemistry, including medicinal chemistry, electrochemistry,…”
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Methoxy radical adsorption on gold nanoparticles: a comparison with methanethiol and methylamine radicals by Fenouillet, Xavier, Benoit, Magali, Tarrat, Nathalie

“…The adsorption of a methoxy radical ( OCH 3 ) on the low-energy flat gold surfaces Au(111), Au(100) and Au(110) and on surface defects (adatoms) was compared…”
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Elaboration of a neural-network interatomic potential for silica glass and melt by Trillot, Salomé, Lam, Julien, Ispas, Simona, Kandy, Akshay Krishna Ammothum, Tuckerman, Mark E., Tarrat, Nathalie, Benoit, Magali

“…Because of its importance in various aspects of everyday life, silica is a material that has been the subject of extensive research. Studies on its amorphous…”
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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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On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics by Fenouillet, Xavier, Benoit, Magali, Tarrat, Nathalie

“…[Display omitted] The fight against antibiotic resistance has become a major public health issue in recent years. In this context, nano-antibiotics composed of…”
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Modeling Iron–Gold Nanoparticles Using a Dedicated Semi-Empirical Potential: Application to the Stability of Core–Shell Structures by Calvo, F, Combe, N, Morillo, J, Benoit, M

“…Core–shell nanoparticles made from iron embedded in gold have a strong potential interest in nanomedicine, the Au shell providing an efficient biocompatible…”
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Quantum effects on phase transitions in high-pressure ice by Benoit, Magali, Marx, Dominik, Parrinello, Michele

“…The H2O ice phases VIII, VII, and X as well as their phase transformations are studied theoretically at 100 K as a function of pressure up to about 100 GPa. A…”
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Measuring transferability issues in machine-learning force fields: the example of gold-iron interactions with linearized potentials by Benoit, Magali, Amodeo, Jonathan, Combettes, Ségolène, Khaled, Ibrahim, Roux, Aurélien, Lam, Julien

“…Machine-learning force fields have been increasingly employed in order to extend the possibility of current first-principles calculations. However, the…”
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