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Magali Benoit

Journal articles30 documents

  • Caroline Bonafos, Maxime Bayle, Patrizio Benzo, Alessandro Pugliara, K Makasheva, et al.. The 3D Design of Multifunctional Silver Nanoparticle Assemblies Embedded in Dielectrics. physica status solidi (a), Wiley, 2020, 217 (6), pp.1900619. ⟨10.1002/pssa.201900619⟩. ⟨hal-02553623⟩
  • Xavier Fenouillet, Magali Benoit, Nathalie Tarrat. Methoxy radical adsorption on gold nanoparticles: a comparison with methanethiol and methylamine radicals. Adsorption - Journal of the International Adsorption Society, Springer Verlag, 2020, 26 (4), pp.579-586. ⟨10.1007/s10450-020-00232-5⟩. ⟨hal-03042517⟩
  • Anne Ponchet, Ségolène Combettes, Patrizio Benzo, Nathalie Tarrat, Marie-José Casanove, et al.. Equilibrium shape of core(Fe)–shell(Au) nanoparticles as a function of the metals volume ratio. Journal of Applied Physics, American Institute of Physics, 2020, 128 (5), pp.055307. ⟨10.1063/5.0014906⟩. ⟨hal-02913274⟩
  • Magali Benoit, Jonathan Amodeo, Ségolène Combettes, Ibrahim Khaled, Aurélien Roux, et al.. Measuring transferability issues in machine-learning force fields: The example of Gold-Iron interactions with linearized potentials. Machine Learning: Science and Technology, 2020. ⟨hal-03052129⟩
  • Ségolène Combettes, Julien Lam, Patrizio Benzo, Anne Ponchet, Marie-José Casanove, et al.. How interface properties control the equilibrium shape of core–shell Fe–Au and Fe–Ag nanoparticles. Nanoscale, Royal Society of Chemistry, 2020, 12 (35), pp.18079-18090. ⟨10.1039/D0NR04425C⟩. ⟨hal-02989677⟩
  • Georg Daniel Förster, Magali Benoit, Julien Lam. Alloy, Janus and core–shell nanoparticles: numerical modeling of their nucleation and growth in physical synthesis. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (41), pp.22774-22781. ⟨10.1039/C9CP04231H⟩. ⟨hal-02361100⟩
  • Rajarshi Sinha-Roy, Antonin Louiset, Magali Benoit, Lionel Calmels. Electronic Structure and Conductivity of Off-stoichiometric and Si-doped Ge 2 Sb 2 Te 5 Crystals from Multiple-Scattering Theory. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2019, 99 (24), ⟨10.1103/PhysRevB.99.245124⟩. ⟨hal-02160361⟩
  • Hilal Balout, Nathalie Tarrat, Joël Puibasset, Simona Ispas, Caroline Bonafos, et al.. 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. ACS Applied Nano Materials, American Chemical Society, 2019, 2 (8), pp.5179-5189. ⟨10.1021/acsanm.9b01049⟩. ⟨hal-02381450⟩
  • Patrizio Benzo, Ségolène Combettes, Béatrice Pécassou, Nicolas Combe, Magali Benoit, et al.. Role of the shell thickness in the core transformation of magnetic core(Fe)-shell(Au) nanoparticles. Physical Review Materials, American Physical Society, 2019, 3 (096001), ⟨10.1103/PhysRevMaterials.3.096001⟩. ⟨hal-02335200⟩
  • Xavier Fenouillet, Magali Benoit, Nathalie Tarrat. On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics. Materialia, 2018, 4, pp.297. ⟨10.1016/j.mtla.2018.09.036⟩. ⟨hal-01919052⟩
  • Bastien Belzunces, Sophie Hoyau, Magali Benoit, Nathalie Tarrat, Fabienne Bessac. Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+-montmorillonite clay surfaces. Journal of Computational Chemistry, Wiley, 2017, 38 (3), pp.133-143. ⟨10.1002/jcc.24530⟩. ⟨hal-01483785⟩
  • Florent Calvo, Nicolas Combe, Joseph Morillo, Magali Benoit. Modeling Iron–Gold Nanoparticles Using a Dedicated Semi-Empirical Potential: Application to the Stability of Core–Shell Structures. Journal of Physical Chemistry C, American Chemical Society, 2017, 121 (8), pp.4680 - 4691. ⟨10.1021/acs.jpcc.6b12551⟩. ⟨hal-01743676⟩
  • van Bac Nguyen, Magali Benoit, Nicolas Combe, Hao Tang. Prediction of Co nanoparticle morphologies stabilized by ligands: towards a kinetic model. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (6), pp.4636 - 4647. ⟨10.1039/C6CP08153C⟩. ⟨hal-01743683⟩
  • Romain Dupuis, Magali Benoit, Mark Tuckerman, Merlin Meheut. Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li + (aq). Accounts of Chemical Research, American Chemical Society, 2017, 50 (7), pp.1597 - 1605. ⟨10.1021/acs.accounts.6b00607⟩. ⟨hal-01743607⟩
  • Romain Dupuis, Jorge Dolado, Magali Benoit, Jose Surga, Andrés Ayuela. Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure. Scientific Reports, Nature Publishing Group, 2017, 7 (1), pp.4842. ⟨10.1038/s41598-017-04080-2⟩. ⟨hal-01821328⟩
  • Fatah Chiter, van Bac Nguyen, Nathalie Tarrat, Magali Benoit, Hao Tang, et al.. Effect of van der Waals corrections on DFT-computed metallic surface properties. Materials Research Express, IOP Publishing Ltd, 2016, 3 (4), pp.046501. ⟨10.1088/2053-1591/3/4/046501⟩. ⟨hal-01755491⟩
  • Magali Benoit, Nathalie Tarrat, Joseph Morillo. Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (13), pp.9112 - 9123. ⟨10.1039/C5CP06258F⟩. ⟨hal-01755480⟩
  • Nathalie Tarrat, Magali Benoit, Manon Giraud, Anne Ponchet, Marie-José Casanove. The gold/ampicillin interface at the atomic scale. Nanoscale, Royal Society of Chemistry, 2015, 7 (34), pp.14515 - 14524. ⟨10.1039/C5NR03318G⟩. ⟨hal-01755415⟩
  • Romain Dupuis, Magali Benoit, Elise Nardin, Merlin Méheut. Fractionation of silicon isotopes in liquids: The importance of configurational disorder. Chemical Geology, Elsevier, 2015, 396, pp.239-254. ⟨10.1016/j.chemgeo.2014.12.027⟩. ⟨hal-01765160⟩
  • Cyril Langlois, Patrizio Benzo, R. Arenal, Magali Benoit, Julien Nicolaï, et al.. Fully Crystalline Faceted Fe-Au Core-Shell Nanoparticles. Nano Letters, American Chemical Society, 2015, 15 (8), pp.5075-5080. ⟨10.1021/acs.nanolett.5b02273⟩. ⟨hal-01765161⟩
  • Magali Benoit, Nicolas Combe, Anne Ponchet, Joseph Morillo, Marie-José Casanove. Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2014, 90 (16), pp.165437 - 165437. ⟨10.1103/PhysRevB.90.165437⟩. ⟨hal-01765163⟩
  • Ondrej Marsalek, Pei-Yang Chen, Romain Dupuis, Magali Benoit, Merlin Méheut, et al.. Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics. Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (4), pp.1440-1453. ⟨10.1021/ct400911m⟩. ⟨hal-01765162⟩
  • Nathalie Tarrat, Magali Benoit, Daniel Caillard, Lisa Ventelon, Nicolas Combe, et al.. Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures. Modelling and Simulation in Materials Science and Engineering, 2014, 22 (5), pp.055016. ⟨10.1088/0965-0393/22/5/055016⟩. ⟨hal-01726242⟩
  • Magali Benoit, Nathalie Tarrat, Joseph Morillo. Density functional theory investigations of titanium γ -surfaces and stacking faults. Modelling and Simulation in Materials Science and Engineering, IOP Publishing, 2013, 21 (1), pp.015009. ⟨10.1088/0965-0393/21/1/015009⟩. ⟨hal-01755341⟩
  • Nathalie Tarrat, Magali Benoit, Joseph Morillo. Core structure of screw dislocations in hcp Ti: an ab initio DFT study. International Journal of Materials Research, Carl Hanser Verlag GmbH & Co, 2009, 100 (3), pp.329 - 332. ⟨10.3139/146.110055⟩. ⟨hal-01755309⟩
  • Patrick Ganster, Magali Benoit, J. M. Delaye, Walter Kob. Surface of a calcium aluminosilicate glass by classical and ab initio molecular dynamics simulations. Surface Science, Elsevier, 2008, 602 (1), pp.114-125. ⟨10.1016/j.susc.2007.09.047⟩. ⟨hal-00368331⟩
  • Magali Benoit, Patrick Ganster, Jean-Marc Delaye, Walter Kob. Structural and vibrational properties of a calcium aluminosilicate glass: Classical force-fields vs. first-principles. Molecular Simulation, Taylor & Francis, 2007, 33 (13), pp.1093-1103. ⟨10.1080/08927020701541006⟩. ⟨hal-00515013⟩
  • Magali Benoit, Mickael Profeta, Francesco Mauri, Chris J. Pickard, Mark E. Tuckerman. First-Principles Calculation of the 17O NMR Parameters of a Calcium Aluminosilicate Glass.. Journal of Physical Chemistry B, American Chemical Society, 2005, 109, pp.6052-6060. ⟨hal-00019949⟩
  • Mickaël Profeta, Magali Benoit, Francesco Mauri, Chris-J. Pickard. 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.. Journal of the American Chemical Society, American Chemical Society, 2004, 126, pp.12628-12635. ⟨10.1021/ja0490830⟩. ⟨hal-00086203⟩
  • Abdelali Rahmani, Magali Benoit, Claude Benoit. Signature of small rings in the Raman spectra of normal and compressed amorphous silica: A combined classical and ab initio study. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2003, 68, pp.184202. ⟨hal-00122117⟩

Conference papers2 documents

  • Patrizio Benzo, Magali Benoit, Nathalie Tarrat, Cyril Langlois, R. Arenal, et al.. Controlled synthesis of core-shell Fe@Au faceted nanoparticles. 2016 IEEE Nanotechnology Materials and Devices Conference (NMDC), Oct 2016, Toulouse, France. ⟨10.1109/NMDC.2016.7777160⟩. ⟨hal-01755488⟩
  • Markus Poehlmann, Magali Benoit, Walter Kob. First-principles molecular-dynamics simulations of a hydrous silica melt: Structural properties and hydrogen diffusion mechanism. 2004, pp.73-76. ⟨hal-00133199⟩