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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
Article dans une revue
hal-04489381v1
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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
Article dans une revue
hal-04294073v1
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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
Article dans une revue
hal-03685120v1
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Silica-induced electron loss of silver nanoparticles
Magali Benoit
,
Joël Puibasset
,
Caroline Bonafos
,
Nathalie Tarrat
Article dans une revue
hal-03738480v1
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The Debye temperature of iron nanoparticles : how far from the bulk ?
T. Vasina
,
J. Bernard
,
Magali Benoit
,
F. Calvo
Article dans une revue
hal-03759867v1
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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, inPress
Article dans une revue
hal-03450009v1
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Methoxy radical adsorption on gold nanoparticles: a comparison with methanethiol and methylamine radicals
Xavier Fenouillet
,
Magali Benoit
,
Nathalie Tarrat
Article dans une revue
hal-03042517v1
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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
Machine Learning: Science and Technology, 2020
Article dans une revue
hal-03052129v1
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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
Article dans une revue
hal-02553623v1
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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
Article dans une revue
hal-02989677v1
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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
Article dans une revue
hal-02913274v2
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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
Article dans une revue
hal-02381450v1
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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
Article dans une revue
hal-02361100v1
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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
Article dans une revue
hal-02335200v1
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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
Article dans une revue
hal-02160361v1
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On the role of intermolecular interactions in stabilizing AuNP@Ampicillin nano-antibiotics
Xavier Fenouillet
,
Magali Benoit
,
Nathalie Tarrat
Article dans une revue
hal-01919052v1
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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
Article dans une revue
hal-01743607v1
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Prediction of Co nanoparticle morphologies stabilized by ligands: towards a kinetic model
van Bac Nguyen
,
Magali Benoit
,
Nicolas Combe
,
Hao Tang
Article dans une revue
hal-01743683v1
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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
Article dans une revue
hal-01821328v1
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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
Article dans une revue
hal-01743676v1
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Theoretical study of the atrazine pesticide interaction with pyrophyllite and Ca2+-montmorillonite clay surfaces
Bastien Belzunces
,
Sophie Hoyau
,
Magali Benoit
,
Nathalie Tarrat
,
Fabienne Bessac
Article dans une revue
hal-01483785v1
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Effect of van der Waals corrections on DFT-computed metallic surface properties
Fatah Chiter
,
van Bac Nguyen
,
Nathalie Tarrat
,
Magali Benoit
,
Hao Tang
Article dans une revue
hal-01755491v1
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Adsorption energy of small molecules on core–shell Fe@Au nanoparticles: tuning by shell thickness
Magali Benoit
,
Nathalie Tarrat
,
Joseph Morillo
Article dans une revue
hal-01755480v1
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The gold/ampicillin interface at the atomic scale
Nathalie Tarrat
,
Magali Benoit
,
Manon Giraud
,
Anne Ponchet
,
Marie-José Casanove
Article dans une revue
hal-01755415v1
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Fully Crystalline Faceted Fe-Au Core-Shell Nanoparticles
Cyril Langlois
,
Patrizio Benzo
,
R. Arenal
,
Magali Benoit
,
Julien Nicolaï
Article dans une revue
hal-01765161v1
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Fractionation of silicon isotopes in liquids: The importance of configurational disorder
Romain Dupuis
,
Magali Benoit
,
Elise Nardin
,
Merlin Méheut
Article dans une revue
hal-01765160v1
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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
Article dans une revue
hal-01765163v1
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Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures
Nathalie Tarrat
,
Magali Benoit
,
Daniel Caillard
,
Lisa Ventelon
,
Nicolas Combe
Article dans une revue
hal-01726242v1
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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
Article dans une revue
hal-01765162v1
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Density functional theory investigations of titanium γ -surfaces and stacking faults
Magali Benoit
,
Nathalie Tarrat
,
Joseph Morillo
Article dans une revue
hal-01755341v1
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Core structure of screw dislocations in hcp Ti: an ab initio DFT study
Nathalie Tarrat
,
Magali Benoit
,
Joseph Morillo
Article dans une revue
hal-01755309v1
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Surface of a calcium aluminosilicate glass by classical and ab initio molecular dynamics simulations
Patrick Ganster
,
Magali Benoit
,
J. M. Delaye
,
Walter Kob
Article dans une revue
hal-00368331v1
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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
Article dans une revue
hal-00515013v1
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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
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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
Article dans une revue
hal-00086203v1
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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
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