severine Tel +33(0)4 91 28 91 80
Fax  +33(0)4 91 28 91 79

severine.girard-queyroy[at]univ-amu[dot]fr

Research interests

  • Simulations of functionalized porous silica
    In colaboration with S. Gastaldi, ICR, Marseille.
  • Structuration of ethylene with solvatation or pressure
    In colaboration with S. Marque, ICR, Marseille and V. Monteil, C2P2, Lyon.
  • Development of integration techniques for molecular simulations
    In colaboration with I. Fukuda, Osaka University, Japan.

Teaching activity

  • Numerical methods L3
  • Atomistic chemistry L1
  • Introduction to quantum chemistry L3
  • Discovery of computational chemistry and spectroscopy L1
  • Statistical thermochemistry M1

Genealogy

Publications

2017
  • “Investigating Unusual Organic Functional Groups to Engineer the Surface Chemistry of Mesoporous Silica to Tune CO 2 −Surface Interactions” Emily Bloch, Eric Besson, Séverine Queyroy, Richard Llewellyn, Stéphane Gastaldi, and Philip L. Llewellyn, Applied Materials and Interfaces, 2017, 9, 14490−14496, DOI: 10.1021/acsami.7b00901
  • “Evidence for the contribution of degenerate hydrogen atom transport to the persistence of sulfanyl radicals anchored to nanostructures hybrid materials” François Vibert, Emily Bloch, Micèle P. Bertrand, Séverine Queyroy, Stéphane Gastaldi, and Eric Besson, New Journal of Chemistry, 2017, 9, 14490−14496, DOI: 10.1039/c7nj00891k
2016
  • “Silica materials with wall-embedded nitroxides provide efficient polarization matrices for dynamic nuclear polarization NMR” Eric Besson, Fabio Ziarelli, Emily Bloch, Guillaume Gerbaud, Séverine Queyroy, Stéphane Viel and Stéphane Gastaldi, Chemical Communications, 2016, 52, 5531-5533, DOI: 10.1039/C6CC01809B
2015
  • “Design of Wall-Functionalized Hybrid Silicas Containing Diazene
    Radical Precursors. EPR Investigation of their Photolysis and Thermolysis” François Vibert, Sylvain Marque, Emily Bloch, Séverine Queyroy, Michèle Bertrand, Stéphane Gastaldi, and Eric Besson. The Journal of Physical Chemistry Part C, 2015, Volume: 119 Issue: 10 Pages: 5434-5439

2014

  • “Arylsulfanyl radical lifetime in nanostructured silica: dramatic effect of the organic monolayer structure” François Vibert, Sylvain R. A. Marque, Emily Bloch, Séverine Queyroy, Michèle P. Bertrand, Stéphane Gastaldi and Eric Besson. Chem. Sci., 2014, 5, 4716-4723

2012

  • “N-Octanoyl-dimethylglycine trifluoroethyl ester, an acyl donor leading to highly enantioselective protease-catalysed kinetic resolution of amines” Advanced Synthesis & Catalysis, 2012, 354, 1759-1764 (IF 5.25).
  • “Numerical Integration Techniques Based on a Geometric View and Application to Molecular Dynamics Simulations”, I. Fukuda and S.Queyroy, in “Molecular Dynamics / Book 1”, ISBN 979-953-307-615-6
  • “Effect of the Molecular Structure of Semicrystalline Polyethylene on Mechanical Properties Studied by Molecular Dynamics.” S. Queyroy, B. Monasse. Journal of Applied Polymer Science, 2012, 125, 4358-4367.

2011

  • “Molecular dynamics prediction of elastic and plastic deformation of semi-crystalline polyethylene.” S. Queyroy, B. Monasse. Int. J. Multiscale Comput. Eng., 2011,9, 119-136.

2009

  • “Numerical examination of the extended phase-space volume-preserving integrator by the Nosé-Hoover molecular dynamics equations”, Séverine Queyroy, Haruki Nakamura, Ikuo Fukuda. Journal of Computational Chemistry, 2009, 30,1799-1815.
  • “Proteases screening for the kinetic resolution of amines with N-acyl alpha-amino acid trifluoromethyl esters. Automated docking approach of binding energies using Subtilisin Novo as prototype for serine proteases.”, A.-L. Bottalla, S. Queyroy, N. Azzi-Schue, N. Vanthuyne, S. Gastaldi, M. P. Bertrand, and G. Gil. Tetrahedron: Asymmetry, 2009, 20, 2823-2834.

2008

  • “Molecular Dynamics prediction of elastic and plastic deformation of semi-crystalline polyethylene”, B. Monasse ,S. Queyroy and O. Lhost. International Journal of Material Forming, 2008, 1 Sup. 1, 1111-1114.

2007

  • “Simulation par dynamique moléculaire de la déformation élastique et plastique de polyéthylènes semi-cristallins”, B. Monasse ,S. Queyroy and O. Lhost. I-revues 18eme congrès français de mécanique [CFM2007] C7-méthodes multiéchelles avancées pour la simulation des polymères, 2007. http://hdl.handle.net/2042/15968

2004

  • “Molecular dynamics simulations of cellulose oligomers. Conformational analysis”, S.Queyroy, D.Brown and F.Müller-Plathe. Macromolecular Theory and Simulations, 2004, 13, 427-440.
  • “Preparing relaxed systems of amorphous polymers by multiscale simulation: application to cellulose”, S.Queyroy, S.Neyertz, D.Brown and F.Müller-Plathe. Macromolecules, 2004, 37, 19, 7338-7350.
  • “Coarse-Graining in polymer simulations”, S.Girard and F Müller-Plathe, in “Novel Methods in Soft Matter Simulations, Lecture Notes in Physics series”, edited by M. Karttunen, I. Vattulainen, and A. Lukkarinen, Springer, Berlin (2004), p322-352.

2003

  • “Molecular dynamics simulation of liquid tetrahydrofurane : on the uniqueness of force fields”, S.Girard & F.Müller-Plathe. Molecular Physics,2003,101,6,779-787.
  • “An improved diméthyl sulfoxide force field for molecular dynamics simulations”, P.Bordat, J.Sacristan, D.Reith, S.Girard, A.Glättli and F.Müller-Plathe. Chem. Phys. Lett. 2003,374,201-205.