2010

Articles

Adsorption 16, 17 (2010).
L. Gueudré, E. Jolimaître, N. Bats and W. Dong. Diffusion in zeolites: Is surface resistance a critical parameter?

Appl. Catal. 2010, 388, 179-187.
N. Batail, A. Bendjeriou, L. Djakovitch, V. Dufaud, Larock indole synthesis using palladium complexes immobilized onto mesoporous silica.

Chem. Eur. J. 2010, 16 (39), 11926-41.
F. Pointillart, T. Cauchy, O. Maury, Y. Le Gal, S. Golhen, O. Cador, L. Ouahab, Tetrathiafulvalene-amido-2-pyridine-N-oxide as Efficient Charge Transfer Antenna ligand for the Sensitization of Yb(III) Luminescence in a Series of Paramagnetic Coordination Complexes

Chem. Eur. J. 2010, 16, 12941-12946.
P. Berthault, H. Desvaux, T. Wendlinger, M. Gyejacquot, A. Stopin, T. Brotin, J.-P. Dutasta and Y. Boulard. Effect of pH and counterions on the encapsulation properties of xenon in water-soluble cryptophanes.

Chem. Eur. J. 2010, 16, 4507-4518.
A. Bouchet, T. Brotin, D. Cavagnat, T. Buffeteau. Induced Chiroptical Changes of a Water Soluble Cryptophane by Encapsulation of Guest Molecules and Counterion Effects.

Chem. Eur. J. 2010, 16, 792-795.
X. Zhang, M. Waibel, J. Hasserodt, An auto-immolative spacer allows first-time incorporation of a unique solid-state fluorophore into a detection probe for acyl hydrolases,

Chem. Eur. J., 2010, 16, 520-527.
A. Martinez, V. Robert, H. Gornitzka and J.-P. Dutasta. Controlling helical chirality in atrane structures: solvent dependent chirality sense in hemicryptophane-oxidovanadium(V) complexes.

Chem. Rev., 2010, 110, 1788-1806.
P. Sautet and F. Delbecq. Catalysis and surface organometallic chemistry: a view from theory and simulations.

ChemCatChem 2, 812-815 (2010).
R. Wischert, C. Copéret, F. Delbecq and P. Sautet. Revisiting the structure of methyltrioxorhenium chemisorbed on alumina,

ChemCatChem.  2, 636-639 (2010).
P. Sautet, F. Cinquini, Surface of Metallic Catalysts under a Pressure of Hydrocarbon Molecules: Metal or Carbide?

Chemical Physics Letters 2010, 486, 40-43.
R. Grüber, M. Kepenekian, V. Robert. Suppression of the Peierls instability in 1D system: Semi-local approach to Little’s conjecture.

Chirality 2010, 22, 885-888.
O. Perraud, P. Dimitrov-Raytchev, A. Martinez and J.-P. Dutasta. Resolution and absolute configuration assignment of a chiral hemicryptophane molecular cage.

Condensed Matter Physics 13, 23607, (2010).
M. Holovko, V.I. Shmotolokha and W. Dong. Analytical theory of one- and two-dimensional hard sphere fluids in random porous media.

Electrochemical Society Transactions, vol. 25 (2010) 167-173.
R. F. de Morais, D. Loffreda, P. Sautet and A. A. Franco. Towards a Multiscale Modeling Methodology for the Prediction of the Electro-Activity of PEM Fuel Cell Catalysts.

Eur. J. Inorg. Chem., 2010, 5373-5378
O. Oms, J.-B. Rota, L. Norel, C.J. Calzado, H. Rousselière, C. Train, V. Robert. Beyond Kahn's Model: Substituent and Heteroatom Influence on Exchange Interaction in a Metal-Verdazyl Complex.

Eur. J. Org. Chem. 2010, 1928-1933.
F. Touti, Q. Avenier, Q. Lefebvre, P. Maurin, J. Hasserodt, A synthon for convenient and efficient introduction of tetrazolylmethyl groups into nucleophile-bearing compounds

Inorg. Chem. 2010, 49, 675-685.
T. K. Ronson, C. Carruthers, J. Fisher, T. Brotin, L. P. Harding, P. J. Rizkallah, M. J. Hardie. Tripodal 4-Pyridyl-Derived Host Ligands and Their Metallo-Supramolecular Chemistry. Stella Octangula and Bowl-Shaped Assemblies.

Inorg. Chem. 2010, 49, 11057-11061.
M. Kepenekian, J. S. Costa, B. Le Guennic, P. Maldivi, S. Bonnet, J. Reedijk, P. Gamez, V. Robert. Reliability and Storage Capacity : a Compromise Illustrated in the Two-Step Spin Crossover System [Fe(bapbpy)(NCS)2].

Inorg.Chem. 2010, 49, 1230-1237.
J.-B. Rota, B. Le Guennic, V. Robert. Toward Verdazyl Radical-Based Materials: Ab Initio Inspection of Potential Organic Candidates for Spin-Crossover Phenomenon.

Int. J. Quant. Chem. 2010, 110, 513-523.
E. Dumont, P.-F. Loos, A. D. Lauren t and X. Assfeld. Electronic effects and ring strain influences on the electron uptake by Selenium-containing bonds.

Int. J. Quant. Chem. 2010, 110, 2299-2307.
R. E. Bulo, H. Van Schoot, D. Rohr and C. Michel. Bias-Exchange Metadynamics Applied to the Study of Chemical Reactivity.

J. Am. Chem. Soc.  2010, 132, 16733-16734.
A. Martinez, L. Guy and J.-P. Dutasta. Reversible, solvent-induced chirality switch in atrane structure: control of the unidirectional motion of the molecular propeller.

J. Am. Chem. Soc. 132, 14928 (2010).
E. de Smit, F. Cinquini, A. M. Beale, O. V. Safonova, W. van Beek, P. Sautet and B. M. Weckhuysen. The Stability and Reactivity of e-c-q Iron Carbide Catalyst Phases in Fischer-Tropsch Synthesis : Controlling mC,

J. Am. Chem. Soc. 2010, 132, 15505-15507.
R. M. Fairchild, A. I. Joseph, K. T. Holman, H. A. Fogarty, T. Brotin, J.-P. Dutasta, C. Boutin, G. Huber and P. Berthault. A water-soluble Xe@cryptophane-111 complex exhibits very high thermodynamic stability and a peculiar ¹²⁹Xe NMR chemical shift.

J. Am. Chem. Soc., 132,  4328‑4335, 2010.
P.-A. Bouit, C. Aronica, L. Toupet, B. Le Guennic, C. Andraud, et O. Maury, « Continuous Symmetry Breaking Induced by Ion Pairing Effect in Heptamethine Cyanine Dyes: Beyond the Cyanine Limit ».

J. Am. Chem. Soc. 2010, 132, 15637-15643.
S. Harthong, B. Dubessy, J. Vachon, C. Aronica, J.-C. Mulatier and J.-P. Dutasta. Restricted guest tumbling in self-assembled phosphorylated capsules.

J. Am. Chem. Soc. 2010, 132, 4328-4335.
P.-A. Bouit, C. Aronica, L. Toupet, B. Le Guennic, C. Andraud, O. Maury, Continuous Symmetry Breaking Induced by Ion Pairing Effect in Heptamethine Cyanine Dyes: Beyond the Cyanine Limit,

J. Catal. 2010, 273, 211-220.
C. Dupont, Y.  Jugnet, F. Delbecq and D. Loffreda, Mediatory Role of Tin in the Catalytic Performance of Tailored Platinum-Tin Alloy Surfaces for Carbon Monoxide Oxidation.

J. Catal. 2010, 275, 129-139.
F. Vigné, J. Haubrich, D. Loffreda, P. Sautet and F. Delbecq. Highly selective hydrogenation of butadiene on the Pt/Sn alloy elucidated by first-principles calculations.

J. Catal. 274, 99-110 (2010).
Chao Hao Hu, C. Chizallet, C. Mager-Maury, M. Corral-Valero, P. Sautet, H. Toulhoat and P. Raybaud, Modulation of Catalyst Particle Structure upon Support Hydroxylation: ab initio insights into Pd₁₃ and Pt₁₃ / γ-Al₂O₃.

J. Chem. Phys. 132, 014704, (2010).
Y. Xiao, W. Dong and H.F. Busnengo. Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces.

J. Chem. Phys., 2010, 132, 214705.
M.-L. Bonnet, V. Robert, M. Tsuchiizu, Y. Omori, Y Suzumura. Intra-molecular Charge Ordering in the Multi-Molecular-Orbital System (TTM-TTP)I3.

J. Chem. Theory Comput. 2010, 6, 1369 – 1379.
J. Garrec, M. Cascella, U. Rothlisberger and P. Fleurat-Lessard. Low inhibiting power of N•••CO based peptidomimetic compounds against HIV-1 protease: Insights from a QM/MM study.

J. Org. Chem. 2010, 75, 2099-2102.
P. Dimitrov-Raytchev, O. Perraud, C. Aronica, A. Martinez and J.-P. Dutasta. A new class of C3-symmetrical hemicryptophane hosts: triamide- and tren-hemicryptophanes.

J. Phys. Chem. A, 2009, 113, 13675-13684.
K. E. Chaffee, H. A. Fogarty, T. Brotin, B. M. Goodson and J.-P. Dutasta. Encapsulation of small gas molecules by cryptophane-111 in organic solutions. Part 1: Size- and shape-selective complexation of simple hydrocarbons.

J. Phys. Chem. A. 2010, 114, 5429–5438.
A. Baccouche, B. Peigné, F. Ibersiene, D. Hammoutène, A. Boucekkine, C. Feuvrie, O. Maury, I. Ledoux, H. Le Bozec, Effects of the Metal Center and the Substituent on the Linear and Nonlinear Optical Properties of Substituted Styryl-Bipyridine Metal(II) Dichloride Complexes: DFT and TD-DFT Computational Investigations and Harmonic Light Scattering Measurements,

J. Phys. Chem. B 114, 1225, (2010).
W. Chen, W. Dong, M. Holovko and X. S. Chen. Comment on “A highly accurate and analytic equation of state for a hard sphere fluid in random porous media.

J. Phys. Chem. B 2010, 114, 5823 – 5830.
B. M. Dickson, F. Legoll, T. Lelièvre, G. Stoltz and P. Fleurat-Lessard. Free energy calculations: An efficient adaptive biasing potential method.

J. Phys. Chem. C 114, 18516 (2010).
E. Grinenval, X. Rozanska, A. Baudouin, E. Berrier, F. Delbecq, P. Sautet, J.-M. Basset and F. Lefebvre. Controlled Interactions between Anhydrous Keggin type Heteropolyacids and Silica Support: Preparation and Characterization of well Defined Silica Supported Polyoxometalate Species.

J. Phys. Chem. C 114, 19024-19034 (2010).
M. Delgado, C. C. Santini, F. Delbecq, R. Wischert, B. Le Guennic, G. Tosin, R. Spitz, J.-M. Marie Basset, and Philippe Sautet. Alumina as a Simultaneous Support and Cocatalyst: Cationic Hafnium Complex evidenced by Experimental and DFT analyses.

J. Phys. Chem. C 114, 19406 (2010).
J. Handzlik and P. Sautet. Structure of Dimeric Molybdenum(VI) Oxide Species on γ-Alumina: A Periodic Density Functional Theory Study.

J. Phys. Chem. C 114, 2293-2299 (2010).
D. Teschner, J. Borsodi, Z. Kis, L. Szentmiklosi, Z. Revay, A. Knop-Gericke, R. Schlögl, D. Torres and P. Sautet. Role of hydrogen species in palladium-catalysed alkyne hydrogenation.

J. Phys. Chem. C 2010, 114, 1073-1084.
J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, C. Becker and K. Wandelt. Adsorption and vibrations of a-b unsaturated aldehydes on Pt(111) and Pt-Sn alloy (111) surfaces. III. Adsorption energy vs adsorption strength.

J. Phys. Chem. C, 2010, 114, 3008-3016.
H. Petitjean, K. Tarasov, F. Delbecq, P. Sautet, J. M. Krafft, P. Bazin, M. C. Paganini, E. Giamello, M. Che, H. Lauron-Pernot and G. Costentin. Quantitative investigation of MgO Brønsted basicity: DFT, IR and calorimetry study of methanol adsorption.

J. Phys. Chem. Lett. 2010, 1, 323-326.
F. Delbecq, D. Loffreda and P. Sautet. Heterogeneous Catalytic Hydrogenation: Is Double-bond/Surface Coordination Necessary ?

J. Phys. Chem. Lett., 2010, 1, 581-586.
E. Dumont, A. D. Laurent and X. Assfeld. Intersulfur distance is a key factor tuning disulfide radical anions vertical UV-Visible absorption.

J. Phys. Cond. Matt. 2010, 22 (47).
C. Isvoranu, B. Wang, K. Schulte, E. Ataman, J. Knudsen, J. N. Andersen, M.-L. Bocquet and J. Schnadt. Tuning the spin state of iron phthalocyanine by ligand adsorption.

J. Phys. Soc. Jpn., 2010, 80, 013703. texte sur arXiv
M. Tsuchiizu, Y. Omori, Y. Suzumura, M.-L. Bonnet, V. Robert, S. Ishibashi, H. Seo. Multiorbital Molecular Compound (TTM-TTP)I3: Effective Model and Fragment Decomposition.

Journal of Chemical Physics, 2010, 132, 154702.
J. B. Rota, C.J. Calzado, C. Train, V. Robert. Microscopic Origins of the Ferromagnetic Exchange Coupling in Oxoverdazyl-Based Cu(II) Complex.

Journal of Photochemistry and Photobiology A : Chemistry, 2010, 211, 147-151.
C. Aronica, J. Guérin, J. Chauvin, V. Robert, G. Lemercier. Optical Properties of a Donor-Acceptor-Substituted Hemi-Cruciform Catechol Derivative.

Journal of Physical Chemistry C, vol. 114, no 43, p. 18516‑18528, 2010.
M. Delgado, C. C. Santini, F. Elbecq, R. Wischert, B. Le Guennic, G. Tosin, R. Spitz, J.-M. Basset et P. Sautet, « Alumina as a Simultaneous Support and Co Catalyst: Cationic Hafnium Complex Evidenced by Experimental and DFT Analyses ».

Langmuir, 2010, 26, 16, 13493-13501.
W.-J. Zhou, B. Albela, P. Perriat, M.-Y. He, L. Bonneviot, Accessibility Control on Copper(II) Complexes in Mesostructured Porous Silica Obtained by Direct Synthesis using Bidentate Organosilane Ligands.

Macrocycles, CRAS 2010, 13, 681-690.
A. D’Aléo, M. Allali, A. Picot, P.L. Baldeck, Loïc Toupet, C. Andraud, O. Maury, Sensitization of Eu(III) luminescence by donor-phenylethynyl-functionalized DTPA and DO3A

Magn. Res. Chem. 2010, 48, 623-629.
Z. Takacs, M. Soltésová, D. Kotsyubynskyy, J. Kowalewski, J. Lang, T. Brotin and J.-P. Dutasta. NMR investigation of guest-host complex between chloroform and cryptophane-C.

Materials 2010, 3, 4446-4475 (Special Issue Fluorescent Metal-Ligand Complexes).
P. Şen, C. Hirel, C. Andraud, C. Aronica, Y. Bretonnière, A. Mohammed, H. Ågren, B. Minaev, V. Minaeva, G. Baryshnikov, H.-H. Lee, J. Duboisset, M. Lindgren, Fluorescence and FTIR Spectra Analysis of Trans-A2B2-Substituted Di- and Tetra-Phenyl Porphyrins,

New Journal of Physics 2010, 12.
B. Wang, S. Gunther, J. Wintterlin and M.-L. Bocquet. Periodicity, work function and reactivity of graphene on Ru(0001) from first principles.

Nonlinear Optics, Quantum Optics 2010, 40, 199–222.
P. L. Baldeck, O. Stephan, C. Andraud, Two-photon induced photochemistry for 3D microstructuration,

Org. Biomol. Chem. 2010, 8, 142–150.
C. Barsu, R. Cheaib, S. Chambert, Y. Queneau, O. Maury, D. Cottet, H. Wege, J. Douady, Y. Bretonnière, C. Andraud, Neutral Push-Pull Chromophores for Nonlinear Optical Imaging of Cell Membrane.

Organometallics, 2010, 29, 6612-6614.
O. Maury, L. Lefort, V. Vidal, J. Thivolle-Cazat, J.-M. Basset, Revisiting the metathesis of ¹³C-monolabeled ethane.

Phys. Chem. Chem. Phys. 2010, 12, 14930-14940.
X. Rozanska, F. Delbecq and P. Sautet. Reconstruction and stability of ß-cristobalite 001, 101, and 111 surfaces during dehydroxylation.

Phys. Chem. Chem. Phys., 2010, 12, 8792-8803.
F. De Montigny, R. Bast, A.S.P. Gomes A., G. Pilet, N. Vanthuyne, C. Roussel, L. Guy, P. Schwerdtfeger, T. Saue,  J. Crassous, Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violatio: a structural, synthetic and theoretical study.

Phys. Rev. E 82, 061501 (2010). text sur arXiv
V. Krakoviack, Statistical mechanics of homogeneous partly pinned fluid systems.

Phys. Rev. Let. 2010, 104 (13).
W. Moritz, B. Wang, M.-L. Bocquet, T. Brugger, T. Greber, J. Wintterlin and S. Gunther. Structure Determination of the Coincidence Phase of Graphene on Ru(0001).

Phys. Rev. Let. 2010, 105 (11).
A. Mugarza, N. Lorente, P. Ordejon, C.  Krull, S. Stepanow, M.-L. Bocquet, J. Fraxedas, G. Ceballos and P. Gambardella. Orbital Specific Chirality and Homochiral Self-Assembly of Achiral Molecules Induced by Charge Transfer and Spontaneous Symmetry Breaking.

Physical Review Letters 2010, 105 (23).
S. J. Altenburg, J. Kroger, B. Wang, M.-L. Bocquet, N. Lorente, R. Berndt, Graphene on Ru(0001): Contact Formation and Chemical Reactivity on the Atomic Scale.

Progress in Surface Science 2010, 85 (9-12), 435-459.
M.-L. Bocquet and B. Wang. Metal-organic interaction probed by First Principles STM simulations.

Science China 53, 1853 (2010).
X. M. Chen, W. Dong and X.R. Zhang. Self-assembly of amphiphilic molecules: A review on the recent computer simulation results.

Tet. Asymm. 2010, 21, 1534-1541.
J. Vachon, S. Harthong, B. Dubessy, J.-P. Dutasta, N. Vanthuyne, C. Roussel and J.-V. Naubron. Absolute configuration of an inherently chiral phosphonatocavitand and its use towards enantioselective recognition of adrenaline.