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List of works by Magali Benoit

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

scientific article published on 14 March 2016

Controlled synthesis of core-shell Fe@Au faceted nanoparticles

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

Density functional theory investigations of the structural and electronic properties of Ag2V4O11

scholarly article in Physical Review B, vol. 83 no. 16, April 2011

Density functional theory investigations of titaniumγ-surfaces and stacking faults

Effect of van der Waals corrections on DFT-computed metallic surface properties

Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics

scientific article published on 5 March 2014

Erratum: Structural and electronic properties of the Au(001)/Fe(001) interface from density functional theory calculations [Phys. Rev. B86, 075460 (2012)]

scholarly article published in Physical Review B

First-Principles Calculation of the17O NMR Parameters in Ca Oxide and Ca Aluminosilicates: the Partially Covalent Nature of the Ca−O Bond, a Challenge for Density Functional Theory

scientific article published on 01 October 2004

First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glass

scientific article published in April 2005

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

scholarly article in Physical Review B, vol. 70 no. 18, November 2004

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

scholarly article

Fully Crystalline Faceted Fe-Au Core-Shell Nanoparticles.

scientific article published on 9 July 2015

How interface properties control the equilibrium shape of core-shell Fe-Au and Fe-Ag nanoparticles

scientific article published on 28 August 2020

Multiple scattering calculations of the XANES Si K-edge in amorphous silica

On the nature of native defects in high OH-content silica glasses: A first-principles study

Phase transition in the 2D ballistic growth model with quenched disorder

article

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

scientific article

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

Strain effects on the structural, magnetic, and thermodynamic properties of the Au(001)/Fe(001) interface from first principles

scholarly article in Physical Review B, vol. 90 no. 16, October 2014

Structural and electronic properties of the Au(001)/Fe(001) interface from density functional theory calculations

scholarly article in Physical Review B, vol. 86 no. 7, August 2012

Structural and vibrational properties of a calcium aluminosilicate glass: classical force-fields vs. first-principles

article

Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: a finite size effects study

scientific article published in June 2004

Structural properties of glassy and liquid sodium tetrasilicate: comparison between ab initio and classical molecular dynamics simulations

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

article

The Shapes of Protons in Hydrogen Bonds Depend on the Bond Length

scientific article published on 01 September 2005

The gold/ampicillin interface at the atomic scale.

scientific article

The role of quantum effects and ionic defects in high-density ice

The vibrational dynamics of vitreous silica: Classical force fieldsvs.first principles

article

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

scientific article published on 12 November 2016

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