YANNICK JEANVOINE
YANNICK JEANVOINE
Poste Actuel
Maître de conférences (Université d’Évry val d’Essonne)
Activités de recherche
- Etude des interactions entre cations métalliques et des ponts chalcogène-chalcogène par calculs quantiques.
- Modélisation des dissociations induites par collision (CID) sur des peptides ou des stéroïdes afin de mieux comprendre les processus impliqués et prédire des spectres de masse théoriques.
- Etude de la synthèse de peptides dans des conditions proches de celles du milieu interstellaire afin de déterminer si des réactions molécule / molécule et/ou molécule / ion avec ou sans catalyseur sont envisageables via des collisions réactionnelle.
Outils
- Simulations de dynamiques moléculaires.
- Calculs de Chimie Quantique.
- Développement de codes maison d'analyse de trajectoire et de visualisation.
articles dans revues internationales à comité de lecture
- Infra-Red Assisted Synthesis of Prebiotic Glycine.
D.Scuderi, A.F.Perez-Mellor, J.Lemaire, S.Indrajith, J.-X.Bardaud, A.Largo, Y.Jeanvoine and R.Spezia
ChemPhysChem 21, 503-509 (2020) - The formation of urea in space. II. MP2 vs PM6 dynamics in determining bimolecular reaction products.
Y.Jeanvoine and R.Spezia - Theor. Chem. Acc. 138, 1 (2019). - TileViz : Tile visualization for direct dynamics applied to astrochemical reactions.
M.Mancip, R.Spezia,Y.Jeanvoine and C.Balsier
Electronic Imaging 16, 286-1-286-7 (2018) - On the Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations
Y.Jeanvoine, A.Largo, W.L.Hase and R.Spezia - The formation of urea in space. I. Ion-molecule, neutral-neutral and radical gas phase reactions.
F.Siro Brigiano, Y.Jeanvoine, A.Largo and R.Spezia - Gas phase fragmentation mechanisms of protonated testosterone as revealed by chemical dynamics simulations.
G.Lee, E.Park, H.Chung, Y.Jeanvoine, K.Song, and R.Spezia
Int. J. Mass Spectrom. 407, 40-50 (2016). - Synthesis of formamide and related organic species in the interstellar medium via chemical dynamics simulations.
R.Spezia, Y.Jeanvoine, W.L.Hase, K.Song and A.Largo
Astroph. J. 826, 107 (2016). - Structure, Stability and Electronic Properties of DMSO and DMF clusters containing Th4+.
M.Montagna, Y.Jeanvoine, R.Spezia and E.Bodo
J. Phys. Chem. A 120, 4778-4788 (2016). - Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water.
R.Spezia, Y.Jeanvoine and R.Vuilleumier
J. Mol. Model. 20, 2398 (2014). - Hydration properties of Lanthanoid(III) carbonates complexes in liquid water by polarizable molecular dynamics simulations.
F.Martelli, Y.Jeanvoine, T.Vercouter, C.Beuchat, R.Vuilleumier and R.Spezia
Phys. Chem. Chem. Phys. 16, 3693-3705 (2014). - Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis.
R.Spezia, Y.Jeanvoine, C.Beuchat, L.Gagliardi and R.Vuilleumier
Phys. Chem. Chem. Phys. 16, 5824-5832 (2014). - Modeling proton-induced damage on 2-deoxy-D-ribose Conformational analysis.
M. A. Hervé du Penhoat, P. López-Tarifa, K. K. Ghose, Y. Jeanvoine, M. P. Gaigeot, R. Vuilleumier, M. F. Politis and M. C. Bacchus-Montabonel
J Mol Model 20:2221 (2014) - Electronic structure and bonding of lanthanoid(III) carbonates.Y.Jeanvoine, P.Miro, F.Martelli, C.J.Cramer and R.Spezia
Phys. Chem. Chem. Phys. 14, 14822-14831 (2012). - Collision Induced Dissociation of Protonated Urea with a Diatomic Projectile : Effects on Energy Transfer and Reactivity via Chemical Dynamics Simulations.
Y.Jeanvoine, M.-P.Gaigeot, W.L.Hase, K.Song and R.Spezia
Int. J. Mass Spectrom. 308, 289-298 (2011). - Cu2+ binding chalcogen-chalcogen bridges : a problematic case for DFT.
Y.Jeanvoine and R.Spezia
J. Mol. Struct. (THEOCHEM), 954, 7-15 (2010). - Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+ Binding Chalcogen-Chalcogen Bridges: a Compared MP2 and B3LYP Study.Y.Jeanvoine and R.Spezia
J. Phys. Chem. A 113, 7878-7887 (2009). - Co2+ binding cysteine and selenocysteine: a DFT study.
R.Spezia, G.Tournois, T.Cartailler, J.Tortajada and Y.Jeanvoine
J. Phys. Chem. A, 110, 9727-9735 (2006). - Stability, electronic properties and chemical reactivity of palladium–vanadium (1 1 1) surface alloys
R. Hirschl, Y. Jeanvoine, G. Kresse & J. Hafner.
Surface Science 482:712-717 · June 2001 - Surface and subsurface alloy formation of vanadium on Pd(111)
Ch. Konvicka, Y. Jeanvoine, E. Lundgren, G. Kresse, M. Schmid, J. Hafner & P. Varga
Surface Science 463(3):199-210 · September 2000. - Polymorphism in Silica Studied in the Local Density and Generalized-Gradient Approximations
Th. Demuth, Y. Jeanvoine, J. Hafner & J. Ángyán
Journal of Physics Condensed Matter 11(19):3833-3874 - On the Nature of Water Interacting with Brønsted Acidic Sites. Ab Initio Molecular Dynamics Study of Hydrated HSAPO-34
Y. Jeanvoine, J. Ángyán, G. Kresse & J. Hafner
The Journal of Physical Chemistry B 102(38) 7307-7310 · August 1998. - Brønsted acid sites in HSAPO-34 and chabazite: An Ab initio structural study
Y. Jeanvoine, J. Ángyán, G. Kresse & J. Hafner
The Journal of Physical Chemistry B 102(29):5573-5580 · July 1998. - The phase diagram and electronic structure of Pd-V alloys : ab initio density functional calculations.
R. Hirschl, J. Hafner, Y. Jeanvoine
J. Phys. : Condens. Matter13, 3545 (2001). - Density functional calculations for some hydrogen-bonded system. Influence of a dielectric surrounding.
Y. Jeanvoine, F. Bohr, M. F. Ruiz-Lopez
Can. J. Chem. 73 710-715 (1995)
Chapitres d'ouvrage
- Ion-molecule Reactions as a Possible Synthetic Route for the Formation of Prebiotic Molecules in Space R.Spezia, Y.Jeanvoine and D.Scuderi
Origin and Evolution of Biodiveristy, P.Pontarotti Ed, Springer, 277-292 (2018). - Ab Initio Simulations of Zeolite Reactivity
J. Ángyán, D. Parson & Y. Jeanvoine
from book Theoretical Aspects of Heterogeneous Catalysis (pp.77-108). April 2006 - Issn: 1567-7354
acte publié de conférences internationales, congrès et colloque
- Study of some Hydrogen bonded complexes in polar media using density functional theory and SCRF calculations.Y. Jeanvoine, F. Bohr, M. F. Ruiz-Lopez
ECC1 - First European Conference on Computational Chemistry. Ed C. Troyanowsky and J.L. Rivail, American Institute of Physics 151-156.
- Cours, Travaux dirigés et Travaux Pratiques Numériques à l'université d'Evry en :
- atomistique
- chimie théorique
- chimie quantique
- modélisation
- Enseignement en Formation Permanente.