===== Publications 2011 =====

  * **Allard, F., Homeier, D. and Freytag, B.**, 2011. Stellar to Substellar Model Atmospheres. **//Proceedings of the International Astronomical Union//**, 7(S282), pp.235-242. [[https://www.cambridge.org/core/journals/proceedings-of-the-international-astronomical-union/article/stellar-to-substellar-model-atmospheres/BC56FA01E24B8F51CD0214E891FA685E|DOI:10.1017/S1743921311027438]], [ImpactFactor : 0.03 | H index 8 | SJR 2011 : 0.106] 


  * **X.J. Shen, W. Dong, Y. Xiao and X. H. Yan**, “Comment on ‘Reactive force fields for surface chemical reaction: A case study of hydrogen dissociation on Pd surfaces’ ”, J. Chem. Phys. 2011, 135, 167101.

  * **Nicolas Chéron, Laurent El Kaïm, Laurence Grimaud, Paul Fleurat-Lessard**, “A Density Functional Theory Study of the Nef-Isocyanide Reaction: Mechanism, Influence of Parameters and Scope”, Journal of Physical Chemistry A, Vol. 115 (2011), pp 10106-10112.

  * **Nicolas Chéron, Laurent El Kaïm, Laurence Grimaud, Paul Fleurat-Lessard**, “Evidences for the Key Role of Hydrogen Bonds in Nucleophilic Aromatic Substitution Reactions”, Chemistry - A European Journal, Vol.17 (2011), pp 14929-14934. 

  * **M. Voßkuhle, A. Pumir, and E. Lévêque**, “Estimating the Collision Rate of Inertial Particles in a Turbulent Flow: Limitations of the ‘Ghost Collision’ Approximation”, Journal of Physics: Conference Series, vol.318, no.5, p.052 024, 2011. doi:10.1088/1742-6596/318/5/052024.

  * **Rajpurohit, A.~S., Reylé, C., Schultheis, M., Leinert, C., Allard, F.** - 2011. //The physical parameters of the low-mass multiple system LHS1070 from Spectral synthesis analysis.// SF2A-2011: Proceedings of the Annual meeting of the French Society of Astronomy and Astrophysics 339-343.

  * **Sordo, R., and 22 colleagues** - 2011. //Stellar libraries for Gaia.// Journal of Physics Conference Series 328, 012006.

  * **Freytag, B., Allard, F., Homeier, D., Ludwig, H., Steffen, M.** - 2011. //Radiation-Hydrodynamics Simulations of Dust Clouds in the Atmospheres of Substellar Objects.// Astronomical Society of the Pacific Conference Series 450, 125.

  * **Reylé, C., Rajpurohit, A.~S., Schultheis, M., Allard, F.** - 2011. //The Effective Temperature Scale of M Dwarfs from Spectral Synthesis.// 16th Cambridge Workshop on Cool Stars, Stellar Systems, and the Sun 448, 929. [[http://adsabs.harvard.edu/abs/2011arXiv1102.1263R|2011arXiv1102.1263R]]

  * **Freytag, B., Allard, F., Ludwig, H.-G., Homeier, D., Steffen, M.** - 2011. //Radiation-Hydrodynamics Simulations of Cool Stellar and Substellar Atmospheres.// 16th Cambridge Workshop on Cool Stars, Stellar Systems, and the Sun 448, 855.

  * **Lucas, P.~W., and 16 colleagues** - 2011. //A Very Cool, Very Nearby Brown Dwarf Hiding in the Galactic Plane.// 16th Cambridge Workshop on Cool Stars, Stellar Systems, and the Sun 448, 339.

  * **Allard, F., Homeier, D., Freytag, B.** - 2011. //Model Atmospheres From Very Low Mass Stars to Brown Dwarfs.// 16th Cambridge Workshop on Cool Stars, Stellar Systems, and the Sun 448, 91.

  * **Burningham, B., and 14 colleagues** - 2011. //The properties of the T8.5p dwarf Ross 458C.// Monthly Notices of the Royal Astronomical Society 414, 3590-3598. [[http://adsabs.harvard.edu/abs/2011arXiv1103.1617B|2011arXiv1103.1617B]]

  * **Delorme, P., Albert, L., Artigau, E., Forveille, T., Delfosse, X., Reylé, C., Willott, C.~J., Bertin, E., Allard, F.** - 2011. //Extending the Canada-France Brown Dwarf Survey to the near infrared.// European Physical Journal Web of Conferences 16, 6005.

  * **Burningham, B., and 17 colleagues** - 2011. //The discovery of the T8.5 dwarf UGPS J0521+3640.// Monthly Notices of the Royal Astronomical Society 414, L90-L94.

  * **M. Bonnefoy, A.-M. Lagrange, A.Boccaletti, G.Chauvin, D.Apai, F.Allard, D.Ehrenreich, J. H. V.Girard, D.Mouillet, D.Rouan, D.Gratadour,  M.Kasper**, [[http://adsabs.harvard.edu/abs/2011A%26A...528L..15B|High angular resolution detection of β Pictoris b at 2.18 μm]], A&A 528, L15

  * **Céline Dupont, Françoise Delbecq, David Loffreda and Yvette Jugnet**, "Preferential CO oxidation in a large excess of hydrogen on Pt3Sn surfaces", Journal of Catalysis, vol. 278 (2011) p. 239-245.

  * **Jan Haubrich, David Loffreda, Françoise Delbecq, Philippe Sautet, Yvette Jugnet, Alexander Krupski, Conrad Becker and Klaus Wandelt**, "Mechanistic and spectroscopic identification of initial reaction intermediates for prenal decomposition on a platinum model catalyst", Physical Chemistry Chemical Physics, vol. 13 (2011) p. 6000-6009.

  * **Rodrigo Ferreira de Morais, Philippe Sautet, David Loffreda and Alejandro Franco**, "A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(1 1 1)-based polymer electrolyte membrane fuel cell", Electrochimica Acta, vol. 56 (2011) p. 10842-10856.

  * **Slimane Laref, Yan Li, Marie-Laure Bocquet, Françoise Delbecq, Philippe Sautet and David Loffreda**, "Nature of adhesion of condensed organic films on platinum by first-principles simulations", Physical Chemistry Chemical Physics, vol. 13 (2011) p. 11827-11837.

  * **Chevillard Laurent; Lévêque Emmanuel; Taddia Francesco; et al.**, Local and nonlocal pressure Hessian effects in real and synthetic fluid turbulence, PHYSICS OF FLUIDS  Volume: 23   Issue: 9     Article Number: 095108   DOI: 10.1063/1.3638618   Published: SEP 2011

  * **E. Dumont**, One-electron addition on short-loop selenylsulfide and diselenide-linked biomolecules: from diethyldichalcogens to Grx3-like selenopeptides.,  Int. J. Quant. Chem., 2011, in press, doi

  * **E. Dumont, C. Michel and P. Sautet**, Unravelling gold(I) specific action towards peptidic disulfide cleavage : a DFT investigation., Chem. Phys. Chem. , 2011, 12, 2596-2603 doi

  * **E. Dumont and N. Ferre**, Geometrical embedding governs a dramatic variation of EPR hyperfine coupling constants of disulfide radical anions., J. Phys. Chem. B, 2011, 115, 6776-6783 doi

  * **Volk R.; Calzavarini E.; Lévêque E.; et al.**, [[http://apps.webofknowledge.com/full_record.do?product=WOS&search_mode=CitationReport&qid=4&SID=Q1ocnFE1b4pCBj5Eb69&page=3&doc=21|Dynamics of inertial particles in a turbulent von Karman flow]], JOURNAL OF FLUID MECHANICS  Volume: 668   Pages: 223-235   DOI: 10.1017/S0022112010005690   Published: FEB 10 2011  

  * **Z Atieh , A R Allouche , D Graveron-Demilly and M Aubert-Frécon**, Density functional theory (DFT) calculations of the proton nuclear magnetic resonance (NMR) spin-Hamiltonian parameters for serine,  Meas. Sci. Technol. 22 (2011) 114015 (5pp) doi:10.1088/0957-0233/22/11/114015

  * **A. R. Allouche and M. Aubert-Frécon**, Ab initio and long-range investigation of the  Omega^(+/) states of NaK dissociating adiabatically up to Na(3s 2S_1/2) + K(3d 2D_3/2),  J. Chem. Phys. 135, 024309 (2011); doi: 10.1063/1.3607964 

  * **Salort J, Roche PE, and E. Lévêque**, [[http://iopscience.iop.org/0295-5075/94/2/24001/|Mesoscale equipartition of kinetic energy in quantum turbulence]], EPL   Volume: 94   Issue: 2 Article Number: 24001   Published: APR 2011  

  * **R. Caracas and E. Bobocioiu**, The WURM project - a freely available web-based repository of computed physical data for minerals, American Mineralogist, Volume 96, pages 437–443, 2011.

  * **Freytag, B., Steffen, M., Ludwig, H.-G., Wedemeyer-Bohm, S., Schaffenberger, W., Steiner, O.**,  Simulations of stellar convection with CO5BOLD, Special issue of JCP on computational plasma physics, ed. Barry Koren, invited paper, submitted 2011.

  * **M. Viallet, I. Baraffe, R. Walder**, Towards a new generation of multi-dimensional stellar evolution models : development of an implicit hydrodynamic code, Astronomy & Astrophysics, Volume 531, id.A86, 2011

  * **E. Dumont, A. D. Laurent, X. Assfeld et D. Jacquemin**, Performances of recently-proposed functionals for describing disulfide radical anions and similar systems , Chem. Phys. Lett., 2011, 501, 245-251

  * **Sobreira TJ, Marlétaz F, Simões-Costa M, Schechtman D, Pereira AC, Brunet F, Sweeney S, Pani A, Aronowicz J, Lowe CJ, Davidson B, Laudet V,Bronner M, de Oliveira PS, Schubert M, Xavier-Neto J.** [[http://www.ncbi.nlm.nih.gov/pubmed|Structural shifts of aldehyde dehydrogenase enzymes were instrumental for the early evolution of retinoid-dependent axial patterning in metazoans.]], Proc Natl Acad Sci U S A. 2011 Jan 4;108(1):226-31.

  * **J.-N. Dumez and L. Emsley**, Master-equation approach to the description of proton-driven spin diffusion from crystal geometry using simulated zero-quantum lineshapes, Phys. Chem. Chem. Phys. in press.

  * **Viallet, M.; Baraffe, I.; Walder, R.** [[http://cdsads.u-strasbg.fr/abs/2011arXiv1103.1524V|Towards a new generation of multi-dimensional stellar evolution models: development of an implicit hydrodynamic code]], eprint arXiv:1103.1524 03/2011.

  * **Raphael Wischert, Christophe Copéret, Françoise Delbecq, Philippe Sautet** [[http://dx.doi.org/10.1002/anie.201006794|Optimal Water Coverage on Alumina: A Key to Generate Lewis Acid–Base Pairs that are Reactive Towards the C-H Bond Activation of Methane]], Angew. Chem. Int. Ed. 2011, 50, 3202-3205.

  * **Raphael Wischert, Christophe Copéret, Françoise Delbecq, Philippe Sautet** [[http://dx.doi.org/10.1039/C1CC10623F|Dinitrogen: a selective probe for tri-coordinate Al “defect” sites on alumina]], Chem. Commun. 2011, 50, 3202-3205.

  * **N. Chéron, L. El Kaïm, L. Grimaud, P. Fleurat-Lessard**,  Evidences for the Key-Role of Intramolecular Hydrogen Bonds in SnAr, Chem. Eur. J. 2011.

  * **F. Rabilloud**,  Electronic and geometric properties of exohedral potassium-fullerenes, Computational and Theoretical Chemistry, 964, 213 (2011).

  * **M. Harb, F. Rabilloud, D. Simon,** [[http://iopscience.iop.org/0953-4075/44/3/035101|Optical response of silver nanoclusters complexed with aromatic thiol molecules: a time-dependent density-functional study]], J. Phys. B: At. Mol. Opt. Phys., 44, 035101 (2011)