Nombre de documents


Magali Benoit

Article dans une revue20 documents

  • 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. The Journal of Physical Chemistry C, ACS American Chemical Society - Publications, 2017, 121 (8), pp.4680 - 4691. 〈10.1021/acs.jpcc.6b12551〉. 〈hal-01743676〉
  • Magali Benoit, Romain Dupuis, Jorge Dolado, Jose Surga, Andrés Ayuela. Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure. Scientific Reports, Nature Publishing Group, 2017, 7 (1), 〈10.1038/s41598-017-04080-2〉. 〈hal-01821328〉
  • 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〉
  • 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〉
  • 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), 〈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〉
  • Romain Dupuis, Magali Benoit, Elise Nardin, Merlin Méheut. Fractionation of silicon isotopes in liquids: The importance of configurational disorder. Chemical Geology, 2015, 396, pp.239-254. 〈10.1016/j.chemgeo.2014.12.027〉. 〈hal-01765160〉
  • C. Langlois, Patrizio Benzo, R. Arenal, Magali Benoit, Julien Nicolai, et al.. Fully Crystalline Faceted Fe-Au Core-Shell Nanoparticles. Nano Letters, 2015, 15 (8), pp.5075-5080. 〈10.1021/acs.nanolett.5b02273〉. 〈hal-01765161〉
  • 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〉
  • 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, 2014, 10 (4), pp.1440-1453. 〈10.1021/ct400911m〉. 〈hal-01765162〉
  • 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, 2014, 90 (16), pp.165437 - 165437. 〈10.1103/PhysRevB.90.165437〉. 〈hal-01765163〉
  • 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), 〈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), 〈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, American Physical Society, 2003, 68, pp.184202. 〈hal-00122117〉

Communication dans un congrès2 documents

  • Patrizio Benzo, Magali Benoit, Nathalie Tarrat, C. 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. IEEE, 〈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, NSTI, pp.73-76, 2004, vol. 3. 〈hal-00133199〉