Magali BENOIT

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Publications

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Evidence and origin of anomalous diffusion of Ag + ion in amorphous silica: a molecular dynamics study with neural network interatomic potentials

Salomé Trillot , Nathalie Tarrat , Nicolas Combe , Patrizio Benzo , Caroline Bonafos et al.
The Journal of Chemical Physics, In press, Special Issue ”Molecular Dynamics, Methods and Applications 60 Years after Rahman”
Article dans une revue hal-04973509 v1
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On Local Structure Equilibration of Ca 2+ in Solution by Ab Initio Molecular Dynamics

Hugo Moison , Julie Aufort , Magali Benoit , Merlin Méheut
Journal of Physical Chemistry B, 2024, 128 (13), pp.3167-3181. ⟨10.1021/acs.jpcb.3c07308⟩
Article dans une revue hal-04738140 v1
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Elaboration of a neural-network interatomic potential for silica glass and melt

Salomé Trillot , Julien Lam , Simona Ispas , Akshay Krishna Ammothum Kandy , Mark Tuckerman et al.
Computational Materials Science, 2024, 236, pp.112848. ⟨10.1016/j.commatsci.2024.112848⟩
Article dans une revue hal-04489381 v1
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Morphology and symmetry driven by lattice accommodation in polycrystalline bcc-fcc core-shell metallic nanoparticles

Anne Ponchet , Nathalie Tarrat , Teresa Hungria , Magali Benoit , Marie-José Casanove et al.
Journal of Applied Physics, 2023, 134, pp.205301. ⟨10.1063/5.0169818⟩
Article dans une revue hal-04294073 v1
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Self-organization mechanisms in a Fe-Au film: from isolated core-shell to multicore nanoparticles

Ségolène Combettes , Teresa Hungria , Sophie Barre , Béatrice Pecassou , Robin Cours et al.
European Physical Journal: Applied Physics, 2022, 97, pp.27. ⟨10.1051/epjap/2022220026⟩
Article dans une revue hal-03685120 v1
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Silica-induced electron loss of silver nanoparticles

Magali Benoit , Joël Puibasset , Caroline Bonafos , Nathalie Tarrat
Nanoscale, 2022, 14 (19), pp.7280-7291. ⟨10.1039/D1NR05884C⟩
Article dans une revue hal-03738480 v1
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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

Merlin Meheut , Vasileios Mavromatis , Magali Benoit , Jacques Schott
Geochimica et Cosmochimica Acta, In press
Article dans une revue hal-03450009 v1
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The Debye temperature of iron nanoparticles : how far from the bulk ?

T. Vasina , J. Bernard , Magali Benoit , F. Calvo
Physical Review B, 2022, 105 (24), pp.245406. ⟨10.1103/PhysRevB.105.245406⟩
Article dans une revue hal-03759867 v1
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Measuring transferability issues in machine-learning force fields: The example of Gold-Iron interactions with linearized potentials

Magali Benoit , Jonathan Amodeo , Ségolène Combettes , Ibrahim Khaled , Aurélien Roux et al.
Machine Learning: Science and Technology, 2020
Article dans une revue hal-03052129 v1
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Measuring transferability issues in machine-learning force fields: the example of gold–iron interactions with linearized potentials

Magali Benoit , Jonathan Amodeo , Ségolène Combettes , Ibrahim Khaled , Aurélien Roux et al.
Machine Learning: Science and Technology, 2020, 2 (2), pp.025003. ⟨10.1088/2632-2153/abc9fd⟩
Article dans une revue hal-04343967 v1
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How interface properties control the equilibrium shape of core–shell Fe–Au and Fe–Ag nanoparticles

Ségolène Combettes , Julien Lam , Patrizio Benzo , Anne Ponchet , Marie-José Casanove et al.
Nanoscale, 2020, 12 (35), pp.18079-18090. ⟨10.1039/D0NR04425C⟩
Article dans une revue hal-02989677 v1
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The 3D Design of Multifunctional Silver Nanoparticle Assemblies Embedded in Dielectrics

Caroline Bonafos , Maxime Bayle , Patrizio Benzo , Alessandro Pugliara , Kremena Makasheva et al.
Physica Status Solidi A (applications and materials science), 2020, 217 (6), pp.1900619. ⟨10.1002/pssa.201900619⟩
Article dans une revue hal-02553623 v1
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Equilibrium shape of core(Fe)–shell(Au) nanoparticles as a function of the metals volume ratio

Anne Ponchet , Ségolène Combettes , Patrizio Benzo , Nathalie Tarrat , Marie-José Casanove et al.
Journal of Applied Physics, 2020, 128 (5), pp.055307. ⟨10.1063/5.0014906⟩
Article dans une revue hal-02913274 v2
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Methoxy radical adsorption on gold nanoparticles: a comparison with methanethiol and methylamine radicals

Xavier Fenouillet , Magali Benoit , Nathalie Tarrat
Adsorption - Journal of the International Adsorption Society, 2020, 26 (4), pp.579-586. ⟨10.1007/s10450-020-00232-5⟩
Article dans une revue hal-03042517 v1
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Role of the shell thickness in the core transformation of magnetic core(Fe)-shell(Au) nanoparticles

Patrizio Benzo , Ségolène Combettes , Béatrice Pécassou , Nicolas Combe , Magali Benoit et al.
Physical Review Materials, 2019, 3 (096001), ⟨10.1103/PhysRevMaterials.3.096001⟩
Article dans une revue hal-02335200 v1
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Alloy, Janus and core–shell nanoparticles: numerical modeling of their nucleation and growth in physical synthesis

Georg Daniel Förster , Magali Benoit , Julien Lam
Physical Chemistry Chemical Physics, 2019, 21 (41), pp.22774-22781. ⟨10.1039/C9CP04231H⟩
Article dans une revue hal-02361100 v1
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Density Functional Theory Study of the Spontaneous Formation of Covalent Bonds at the Silver/Silica Interface in Silver Nanoparticles Embedded in SiO 2 : Implications for Ag + Release

Hilal Balout , Nathalie Tarrat , Joël Puibasset , Simona Ispas , Caroline Bonafos et al.
ACS Applied Nano Materials, 2019, 2 (8), pp.5179-5189. ⟨10.1021/acsanm.9b01049⟩
Article dans une revue hal-02381450 v1
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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

Rajarshi Sinha-Roy , Antonin Louiset , Magali Benoit , Lionel Calmels
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2019, 99 (24), pp.245124. ⟨10.1103/PhysRevB.99.245124⟩
Article dans une revue hal-02160361 v1

On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics

Xavier Fenouillet , Magali Benoit , Nathalie Tarrat
Materialia, 2018, 4, pp.297. ⟨10.1016/j.mtla.2018.09.036⟩
Article dans une revue hal-01919052 v1
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Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure

Romain Dupuis , Jorge Dolado , Magali Benoit , Jose Surga , Andrés Ayuela
Scientific Reports, 2017, 7 (1), pp.4842. ⟨10.1038/s41598-017-04080-2⟩
Article dans une revue hal-01821328 v1

Prediction of Co nanoparticle morphologies stabilized by ligands: towards a kinetic model

van Bac Nguyen , Magali Benoit , Nicolas Combe , Hao Tang
Physical Chemistry Chemical Physics, 2017, 19 (6), pp.4636 - 4647. ⟨10.1039/C6CP08153C⟩
Article dans une revue hal-01743683 v1

Modeling Iron–Gold Nanoparticles Using a Dedicated Semi-Empirical Potential: Application to the Stability of Core–Shell Structures

Florent Calvo , Nicolas Combe , Joseph Morillo , Magali Benoit
Journal of Physical Chemistry C, 2017, 121 (8), pp.4680 - 4691. ⟨10.1021/acs.jpcc.6b12551⟩
Article dans une revue hal-01743676 v1

Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li + (aq)

Romain Dupuis , Magali Benoit , Mark Tuckerman , Merlin Meheut
Accounts of Chemical Research, 2017, 50 (7), pp.1597 - 1605. ⟨10.1021/acs.accounts.6b00607⟩
Article dans une revue hal-01743607 v1

Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+-montmorillonite clay surfaces

Bastien Belzunces , Sophie Hoyau , Magali Benoit , Nathalie Tarrat , Fabienne Bessac
Journal of Computational Chemistry, 2017, 38 (3), pp.133-143. ⟨10.1002/jcc.24530⟩
Article dans une revue hal-01483785 v1

Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness

Magali Benoit , Nathalie Tarrat , Joseph Morillo
Physical Chemistry Chemical Physics, 2016, 18 (13), pp.9112 - 9123. ⟨10.1039/C5CP06258F⟩
Article dans une revue hal-01755480 v1

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-01755491 v1

The gold/ampicillin interface at the atomic scale

Nathalie Tarrat , Magali Benoit , Manon Giraud , Anne Ponchet , Marie-José Casanove
Nanoscale, 2015, 7 (34), pp.14515 - 14524. ⟨10.1039/C5NR03318G⟩
Article dans une revue hal-01755415 v1

Fully Crystalline Faceted Fe-Au Core-Shell Nanoparticles

Cyril Langlois , Patrizio Benzo , R. Arenal , Magali Benoit , Julien Nicolaï et al.
Nano Letters, 2015, 15 (8), pp.5075-5080. ⟨10.1021/acs.nanolett.5b02273⟩
Article dans une revue hal-01765161 v1

Fractionation of silicon isotopes in liquids: The importance of configurational disorder

Romain Dupuis , Magali Benoit , Elise Nardin , Merlin Méheut
Chemical Geology, 2015, 396, pp.239-254. ⟨10.1016/j.chemgeo.2014.12.027⟩
Article dans une revue hal-01765160 v1
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Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

Magali Benoit , Nicolas Combe , Anne Ponchet , Joseph Morillo , Marie-José Casanove
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 90 (16), pp.165437 - 165437. ⟨10.1103/PhysRevB.90.165437⟩
Article dans une revue hal-01765163 v1

Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures

Nathalie Tarrat , Magali Benoit , Daniel Caillard , Lisa Ventelon , Nicolas Combe et al.
Modelling and Simulation in Materials Science and Engineering, 2014, 22 (5), pp.055016. ⟨10.1088/0965-0393/22/5/055016⟩
Article dans une revue hal-01726242 v1

Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics

Ondrej Marsalek , Pei-Yang Chen , Romain Dupuis , Magali Benoit , Merlin Méheut et al.
Journal of Chemical Theory and Computation, 2014, 10 (4), pp.1440-1453. ⟨10.1021/ct400911m⟩
Article dans une revue hal-01765162 v1

Density functional theory investigations of titanium γ -surfaces and stacking faults

Magali Benoit , Nathalie Tarrat , Joseph Morillo
Modelling and Simulation in Materials Science and Engineering, 2013, 21 (1), pp.015009. ⟨10.1088/0965-0393/21/1/015009⟩
Article dans une revue hal-01755341 v1

Core structure of screw dislocations in hcp Ti: an ab initio DFT study

Nathalie Tarrat , Magali Benoit , Joseph Morillo
International Journal of Materials Research, 2009, 100 (3), pp.329 - 332. ⟨10.3139/146.110055⟩
Article dans une revue hal-01755309 v1

Surface of a calcium aluminosilicate glass by classical and ab initio molecular dynamics simulations

Patrick Ganster , Magali Benoit , J. M. Delaye , Walter Kob
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2008, 602 (1), pp.114-125. ⟨10.1016/j.susc.2007.09.047⟩
Article dans une revue istex hal-00368331 v1
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Structural and vibrational properties of a calcium aluminosilicate glass: Classical force-fields vs. first-principles

Magali Benoit , Patrick Ganster , Jean-Marc Delaye , Walter Kob
Molecular Simulation, 2007, 33 (13), pp.1093-1103. ⟨10.1080/08927020701541006⟩
Article dans une revue hal-00515013 v1

First-Principles Calculation of the 17O NMR Parameters of a Calcium Aluminosilicate Glass.

Magali Benoit , Mickael Profeta , Francesco Mauri , Chris J. Pickard , Mark E. Tuckerman
Journal of Physical Chemistry B, 2005, 109, pp.6052-6060
Article dans une revue hal-00019949 v1

First-Principles Calculation of the 17O NMR Parameters in Ca Oxide and Ca Aluminosilicates: the Partially Covalent Nature of the Ca-O Bond, a Challenge for Density Functional Theory.

Mickaël Profeta , Magali Benoit , Francesco Mauri , Chris-J. Pickard
Journal of the American Chemical Society, 2004, 126, pp.12628-12635. ⟨10.1021/ja0490830⟩
Article dans une revue istex hal-00086203 v1

Signature of small rings in the Raman spectra of normal and compressed amorphous silica: A combined classical and ab initio study

Abdelali Rahmani , Magali Benoit , Claude Benoit
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2003, 68, pp.184202
Article dans une revue hal-00122117 v1

Interaction of biological targets with solid dielectric layers consisting of silver nanoparticles embedded in silica matrices: Towards tailored antimicrobial surfaces

Kremena Makasheva , Christina Villeneuve-Faure , Laurent Boudou , Sariette Nowa-Tatchum , Benoit Schlegel et al.
C'NANO, Mar 2025, Paris, France
Communication dans un congrès hal-05006322 v1

Synthesis of “Nano-safer by design” metallic nanoparticles for biomedical applications

Patrizio Benzo , Salomé Trillot , Teresa Hungria , Cécile Marcelot , Sophie Barre et al.
32nd International Materials Research Congress, Aug 2024, Cancun, Mexico
Communication dans un congrès hal-04722658 v1

Influence of reactive gases on the nucleation and growth of Ag nanoparticles in gas-phase synthesis

Salomé Trillot , Patrizio Benzo , Sophie Barre , Nathalie Tarrat , Magali Benoit et al.
International Conference on NANOstructures and nanomaterials SElf-Assembly (NanoSEA 2024), Jul 2024, Marseille, France
Communication dans un congrès hal-04722649 v1

Surfaces antimicrobiennes à base de nanoparticules d’argent : vers une activité contrôlée et un impact environnemental réduit

Kremena Makasheva , Christina Villeneuve-Faure , Laurent Boudou , Sariette Nowa-Tatchum , Benoît Schlegel et al.
10e Journées du Réseau National Biofilms, Nov 2024, Toulouse, France
Communication dans un congrès hal-04861856 v1

Highly performant AgNPs-tailored antimicrobial surfaces with reduced environmental impact

Kremena Makasheva , Christina Villeneuve-Faure , Laurent Boudou , Sariette Nowa-Tatchum , Caroline Bonafos et al.
IEEE International Conference on Nano/Molecular Medicine & Engineering (IEEE NANOMED 2023), Dec 2023, Okinawa, Japan
Communication dans un congrès hal-04722623 v1

First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism

Markus Poehlmann , Magali Benoit , Walter Kob
2004, pp.73-76
Communication dans un congrès hal-00133199 v1