Magali BENOIT

Identifiants chercheurs

IdHAL :

magali-benoit

ORCID :

0000-0001-8257-1066

IdRef :

165921765

Présentation

Publications

Article dans une revue (40)

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 Bonafoset al. The Journal of Chemical Physics, 2025, Special Issue ”Molecular Dynamics, Methods and Applications 60 Years after Rahman”, 162, pp.104701. ⟨10.1063/5.0251120⟩ Article dans une revue hal-04973509v1
Role of Nitrogen and Oxygen in the nucleation and growth of Silver Nanoparticles in gas-phase synthesis Salomé Trillot,Patrizio Benzo,Sophie Barre,Nathalie Tarrat,Magali Benoitet al. Nanoscale, 2025, 17 (28), pp.16796-16805. ⟨10.1039/D5NR01526J⟩ Article dans une revue hal-05349285v2
Elaboration of a neural-network interatomic potential for silica glass and melt Salomé Trillot,Julien Lam,Simona Ispas,Akshay Krishna Ammothum Kandy,Mark Tuckermanet al. Computational Materials Science, 2024, 236, pp.112848. ⟨10.1016/j.commatsci.2024.112848⟩ Article dans une revue hal-04489381v1
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-04738140v1
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 Casanoveet al. Journal of Applied Physics, 2023, 134, pp.205301. ⟨10.1063/5.0169818⟩ Article dans une revue hal-04294073v2
Self-organization mechanisms in a Fe-Au film: from isolated core-shell to multicore nanoparticles Ségolène Combettes,Teresa Hungria,Sophie Barre,Béatrice Pecassou,Robin Courset al. European Physical Journal: Applied Physics, 2022, 97, pp.27. ⟨10.1051/epjap/2022220026⟩ Article dans une revue hal-03685120v1
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-03738480v1
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-03450009v1
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-03759867v1
The 3D Design of Multifunctional Silver Nanoparticle Assemblies Embedded in Dielectrics Caroline Bonafos,Maxime Bayle,Patrizio Benzo,Alessandro Pugliara,Kremena Makashevaet al. Physica Status Solidi A (applications and materials science), 2020, 217 (6), pp.1900619. ⟨10.1002/pssa.201900619⟩ Article dans une revue hal-02553623v1
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 Rouxet al. Machine Learning: Science and Technology, 2020, 2 (2), pp.025003. ⟨10.1088/2632-2153/abc9fd⟩ Article dans une revue hal-04343967v1
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 Casanoveet al. Nanoscale, 2020, 12 (35), pp.18079-18090. ⟨10.1039/D0NR04425C⟩ Article dans une revue hal-02989677v1
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 Casanoveet al. Journal of Applied Physics, 2020, 128 (5), pp.055307. ⟨10.1063/5.0014906⟩ Article dans une revue hal-02913274v2
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-03042517v1
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 Rouxet al. Machine Learning: Science and Technology, 2020 Article dans une revue hal-03052129v1
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-02361100v1
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 Bonafoset al. ACS Applied Nano Materials, 2019, 2 (8), pp.5179-5189. ⟨10.1021/acsanm.9b01049⟩ Article dans une revue hal-02381450v1
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-02160361v1
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 Benoitet al. Physical Review Materials, 2019, 3 (096001), ⟨10.1103/PhysRevMaterials.3.096001⟩ Article dans une revue hal-02335200v1
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-01919052v1
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-01743683v1
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-01743607v1
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-01743676v1
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-01483785v1
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-01821328v1
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-01755480v1
Effect of van der Waals corrections on DFT-computed metallic surface properties Fatah Chiter,van Bac Nguyen,Nathalie Tarrat,Magali Benoit,Hao Tanget al. Materials Research Express, 2016, 3 (4), pp.046501. ⟨10.1088/2053-1591/3/4/046501⟩ Article dans une revue hal-01755491v1
Fully Crystalline Faceted Fe-Au Core-Shell Nanoparticles Cyril Langlois,Patrizio Benzo,R. Arenal,Magali Benoit,Julien Nicolaïet al. Nano Letters, 2015, 15 (8), pp.5075-5080. ⟨10.1021/acs.nanolett.5b02273⟩ Article dans une revue hal-01765161v1
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-01755415v1
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 istex hal-01765160v1
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-01765163v1
Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures Nathalie Tarrat,Magali Benoit,Daniel Caillard,Lisa Ventelon,Nicolas Combeet 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-01726242v1
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 Méheutet al. Journal of Chemical Theory and Computation, 2014, 10 (4), pp.1440-1453. ⟨10.1021/ct400911m⟩ Article dans une revue hal-01765162v1
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-01755341v1
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-01755309v1
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-00368331v1
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-00515013v1
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-00019949v1
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-00086203v1
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-00122117v1

Communication dans un congrès (7)

Safe-by-design conception and synthesis of metallic nanoparticles for biomedical applications Patrizio Benzo,Salomé Trillot,Ramanpreet Kaur,Nathalie Tarrat,Magali Benoitet al. International Conference of Advanced Materials – TERMEC 2025, Jun 2025, Tours, France Communication dans un congrès hal-05349297v1
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 Schlegelet al. C'NANO, Mar 2025, Paris, France Communication dans un congrès hal-05006322v1
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 Schlegelet al. 10e Journées du Réseau National Biofilms, Nov 2024, Toulouse, France Communication dans un congrès hal-04861856v1
Synthesis of “Nano-safer by design” metallic nanoparticles for biomedical applications Patrizio Benzo,Salomé Trillot,Teresa Hungria,Cécile Marcelot,Sophie Barreet al. 32nd International Materials Research Congress, Aug 2024, Cancun, Mexico Communication dans un congrès hal-04722658v1
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 Benoitet al. International Conference on NANOstructures and nanomaterials SElf-Assembly (NanoSEA 2024), Jul 2024, Marseille, France Communication dans un congrès hal-04722649v1
Highly performant AgNPs-tailored antimicrobial surfaces with reduced environmental impact Kremena Makasheva,Christina Villeneuve-Faure,Laurent Boudou,Sariette Nowa-Tatchum,Caroline Bonafoset al. IEEE International Conference on Nano/Molecular Medicine & Engineering (IEEE NANOMED 2023), Dec 2023, Okinawa, Japan Communication dans un congrès hal-04722623v1
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-00133199v1

Pré-publication, Document de travail (1)

Growth driven phase transitions in Zinc Oxide nanoparticles through machine-learning assisted simulations Quentin Gromoff,Magali Benoit,Jacek Goniakowski,Carlos Salazar,Julien Lam 2025 Pré-publication, Document de travail hal-05383221v1