Journal of Physical Chemistry A 2011, 115 (35), 10106-10112.
N. Cheron, L. El Kaim, L. Grimaud, P. Fleurat-Lessard
"A Density Functional Theory Study of the Nef-Isocyanide Reaction: Mechanism, Influence of Parameters and Scope"
Abstract; full text via subscription

Surface Science 2011, 605 (17-18), 1676-1684.
E. Sutter, P. Albrecht, B. Wang, M. L. Bocquet, L. J. Wu, Y. M. Zhu, P. Sutter
"Arrays of Ru Nanoclusters with Narrow Size Distribution Templated by Monolayer Graphene on Ru"
Abstract; full text via subscription

Journal of Physical Chemistry Letters 2011, 2 (18), 2341-2345.
B. Wang, M. L. Bocquet
"Monolayer Graphene and H-Bn on Metal Substrates as Versatile Templates for Metallic Nanoclusters"
Abstract; full text via subscription

Chemphyschem 2011, 12 (14), 2596-2603.
E. Dumont, C. Michel, P. Sautet
"Unraveling Gold(I)-Specific Action Towards Peptidic Disulfide Cleavage: A Dft Investigation"
Abstract; full text via subscription

Journal of Physical Chemistry C 2011, 115 (39), 19394-19404.
M. Harb, P. Sautet, P. Raybaud
"Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase Tio(2) from First-Principles Calculations"
Abstract; full text via subscription

Journal of Physical Chemistry C 2011, 115 (41), 20201-20208.
C. Isvoranu, B. Wang, E. Ataman, K. Schulte, J. Knudsen, J. N. Andersen, M. L. Bocquet, J. Schnadt
"Pyridine Adsorption on Single-Layer Iron Phthalocyanine on Au(111)"
Abstract; full text via subscription

Acs Catalysis 2011, 1 (10), 1430-1440.
C. Michel, F. Auneau, F. Delbecq, P. Sautet
"C-H Versus O-H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors"
Abstract; full text via subscription

Physical Review E 2011, 84 (5).
V. Krakoviack
"Mode-Coupling Theory Predictions for the Dynamical Transitions of Partly Pinned Fluid Systems"
Abstract; full text via subscription

Inorganic Chemistry 2011, 50 (21), 11143-11151.
E. M. Zueva, E. R. Ryabikh, S. A. Borshch
"Theoretical Analysis of Spin Crossover in Iron(Ii) 2 X 2 Molecular Grids"
Abstract; full text via subscription

Nano Letters 2011, 11 (5), 1895-1900.
S. Gunther, S. Danhardt, B. Wang, M. L. Bocquet, S. Schmitt, J. Wintterlin
"Single Terrace Growth of Graphene on a Metal Surface"
Abstract; full text via subscription

Journal of Catalysis 2011, 278 (2), 239-245.
C. Dupont, F. Delbecq, D. Loffreda, Y. Jugnet
"Preferential Co Oxidation in a Large Excess of Hydrogen on Pt3sn Surfaces"
Abstract; full text via subscription

Journal of Chemical Physics 2011, 134 (11).
C. Isvoranu, J. Knudsen, E. Ataman, K. Schulte, B. Wang, M. L. Bocquet, J. N. Andersen, J. Schnadt
"Adsorption of Ammonia on Multilayer Iron Phthalocyanine"
Abstract; full text via subscription

Journal of Chemical Physics 2011, 134 (11).
C. Isvoranu, B. Wang, E. Ataman, K. Schulte, J. Knudsen, J. N. Andersen, M. L. Bocquet, J. Schnadt
"Ammonia Adsorption on Iron Phthalocyanine on Au(111): Influence on Adsorbate-Substrate Coupling and Molecular Spin"
Abstract; full text via subscription

European Physical Journal B 2011, 80 (2), 189-193.
L. S. Li, W. Chen, W. Dong, X. S. Chen
"Critical Behavior of Two-Dimensional Magnetic Lattice Gas Model"
Abstract; full text via subscription

Physical Review B 2011, 83 (12).
Y. Xiao, W. Dong
"Molecular Dynamics Simulation of a Complex Surface Reaction: The Effect of Coverage on H-2 Dissociation on Pd(111)"
Abstract; full text via subscription

Physical Review B 2011, 83 (12).
Y. Xiao, W. Dong
"Molecular Dynamics Simulation of a Complex Surface Reaction: The Effect of Coverage on H(2) Dissociation on Pd(111)"
Abstract; full text via subscription

Inorganic Chemistry 2011, 50 (5), 1905-1913.
E. M. Zueva, E. R. Ryabikh, A. M. Kuznetsov, S. A. Borshch
"Spin Crossover in Tetranuclear Cyanide-Bridged Iron(Ii) Square Complexes: A Theoretical Study"
Abstract; full text via subscription

Journal of Physics-Condensed Matter 2011, 23 (23).
D. Coslovich, G. Kahl, V. Krakoviack
"Complex Dynamics of Fluids in Disordered and Crowded Environments Preface"
Abstract; full text via subscription

Journal of Physical Chemistry B 2011, 115 (26), 8545-8558.
J. Garrec, P. Sautet, P. Fleurat-Lessard
"Understanding the Hiv-1 Protease Reactivity with Dft: What Do We Gain from Recent Functionals?"
Abstract; full text via subscription

Chemical Physics Letters 2011, 501 (4-6), 245-251.
E. Dumont, A. D. Laurent, X. Assfeld, D. Jacquemin
"Performances of Recently-Proposed Functionals for Describing Disulfide Radical Anions and Similar Systems"
Abstract; full text via subscription

Chemcatchem 2011, 3 (1), 200-207.
C. Mager-Maury, G. Bonnard, C. Chizallet, P. Sautet, P. Raybaud
"H-2-Induced Reconstruction of Supported Pt Clusters: Metal-Support Interaction Versus Surface Hydride"
Abstract; full text via subscription

Journal of Chemical Physics 2011, 134 (7).
T. Patsahan, M. Holovko, W. Dong
"Fluids in Porous Media. Iii. Scaled Particle Theory"
Abstract; full text via subscription

Nature Chemistry 2011, 3 (2), 114-119.
K. Seufert, M. L. Bocquet, W. Auwarter, A. Weber-Bargioni, J. Reichert, N. Lorente, J. V. Barth
"Cis-Dicarbonyl Binding at Cobalt and Iron Porphyrins with Saddle-Shape Conformation"
Abstract; full text via subscription

Inorganic Chemistry 2011, 50 (23), 11896-11904.
P. Belanzoni, C. Michel, E. J. Baerends
"Cu(Bipy)(2+)/Tempo-Catalyzed Oxidation of Alcohols: Radical or Nonradical Mechanism?"
Abstract; full text via subscription

Journal of Physical Chemistry B 2011, 115 (50), 15138-15144.
C. Dupont, C. Patel, E. Dumontt
"Improved Dft Description of Intrastrand Cross-Link Formation by Inclusion of London Dispersion Corrections"
Abstract; full text via subscription

Journal of Physical Chemistry C 2011, 115 (50), 24718-24727.
C. Isvoranu, B. Wang, E. Ataman, J. Knudsen, K. Schulte, J. N. Andersen, M. L. Bocquet, J. Schnadt
"Comparison of the Carbonyl and Nitrosyl Complexes Formed by Adsorption of Co and No on Mono Layers of Iron Phthalocyanine on Au(111)"
Abstract; full text via subscription

Journal of Physical Chemistry C 2011, 115 (14), 6757-6763.
M. Delgado, C. C. Santini, F. Delbecq, A. Baudouin, A. De Mallmann, C. Prestipino, S. Norsic, P. Sautet, J. M. Basset
"Characterization of Surface Hydride Hafnium Complexes on Alumina by a Combination of Experiments and Dft Calculations"
Abstract; full text via subscription

Physical Chemistry Chemical Physics 2011, 13 (4), 1448-1456.
D. Coll, F. Delbecq, Y. Aray, P. Sautet
"Stability of Intermediates in the Glycerol Hydrogenolysis on Transition Metal Catalysts from First Principles"
Abstract; full text via subscription

Angewandte Chemie-International Edition 2011, 50 (7), 1584-1588.
E. de Smit, M. M. van Schooneveld, F. Cinquini, H. Bluhm, P. Sautet, F. M. F. de Groot, B. M. Weckhuysen
"On the Surface Chemistry of Iron Oxides in Reactive Gas Atmospheres"
Abstract; full text via subscription

Journal of Physical Chemistry B 2011, 115 (20), 6776-6783.
E. Dumont, N. Ferre
"Geometrical Embedding Governs a Dramatic Variation of Electron Paramagnetic Resonance Hyperfine Coupling Constants of Disulfide Radical Anions"
Abstract; full text via subscription

Physical Chemistry Chemical Physics 2011, 13 (13), 6000-6009.
J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, A. Krupski, C. Becker, K. Wandelt
"Mechanistic and Spectroscopic Identification of Initial Reaction Intermediates for Prenal Decomposition on a Platinum Model Catalyst"
Abstract; full text via subscription

Physical Chemistry Chemical Physics 2011, 13 (25), 11827-11837.
S. Laref, Y. Li, M. L. Bocquet, F. Delbecq, P. Sautet, D. Loffreda
"Nature of Adhesion of Condensed Organic Films on Platinum by First-Principles Simulations"
Abstract; full text via subscription

Dalton Transactions 2011, 40 (37), 9608-9618.
G. S. Matouzenko, E. Jeanneau, A. Y. Verat, A. Bousseksou
"Spin Crossover and Polymorphism in a Family of 1,2-Bis(4-Pyridyl)Ethene-Bridged Binuclear Iron(Ii) Complexes. A Key Role of Structural Distortions"
Abstract; full text via subscription

Physical Chemistry Chemical Physics 2011, 13 (35), 15955-15959.
X. Rozanska, P. Sautet, F. Delbecq, F. Lefebvre, S. Borshch, H. Chermette, J. M. Basset, E. Grinenval
"Polyoxometalate Grafting onto Silica: Stability Diagrams of H(3)Pmo(12)O(40) on {001}, {101}, and {111} Beta-Cristobalite Surfaces Analyzed by Dft"
Abstract; full text via subscription

Angewandte Chemie-International Edition 2011, 50 (14), 3202-3205.
R. Wischert, C. Coperet, F. Delbecq, P. Sautet
"Optimal Water Coverage on Alumina: A Key to Generate Lewis Acid-Base Pairs That Are Reactive Towards the C-H Bond Activation of Methane"
Abstract; full text via subscription

Chemical Communications 2011, 47 (17), 4890-4892.
R. Wischert, C. Coperet, F. Delbecq, P. Sautet
"Dinitrogen: A Selective Probe for Tri-Coordinate Al "Defect" Sites on Alumina"
Abstract; full text via subscription

Progress in Surface Science 2010, 85 (9-12), 435-459.
M. L. Bocquet, B. Wang
"Metal-Organic Interaction Probed by First Principles Stm Simulations"
Abstract; full text via subscription

Science China-Chemistry 2010, 53 (9), 1853-1861.
X. M. Chen, W. Dong, X. R. Zhang
"Self-Assembly of Amphiphilic Molecules: A Review on the Recent Computer Simulation Results"
Abstract; full text via subscription

Physical Review Letters 2010, 105 (11).
A. Mugarza, N. Lorente, P. Ordejon, C. Krull, S. Stepanow, M. L. Bocquet, J. Fraxedas, G. Ceballos, P. Gambardella
"Orbital Specific Chirality and Homochiral Self-Assembly of Achiral Molecules Induced by Charge Transfer and Spontaneous Symmetry Breaking"
Abstract; full text via subscription

Journal of Catalysis 2010, 275 (1), 129-139.
F. Vigne, J. Haubrich, D. Loffreda, P. Sautet, F. Delbecq
"Highly Selective Hydrogenation of Butadiene on Pt/Sn Alloy Elucidated by First-Principles Calculations"
Abstract; full text via subscription

International Journal of Quantum Chemistry 2010, 110 (12), 2101-2101.
C. Adamo, H. Chermette, D. Loffreda
"Special Issue: Proceedings of the 13th Edition of the International Conference on the Applications of Density Functional Theory in Chemistry and Physics Preface"
Abstract; full text via subscription

Journal of the American Chemical Society 2010, 132 (42), 14928-14941.
E. de Smit, F. Cinquini, A. M. Beale, O. V. Safonova, W. van Beek, P. Sautet, B. M. Weckhuysen
"Stability and Reactivity of Epsilon-Chi-Theta Iron Carbide Catalyst Phases in Fischer-Tropsch Synthesis: Controlling Mu(C)"
Abstract; full text via subscription

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"
Abstract; full text via subscription

Journal of Physical Chemistry C 2010, 114 (43), 18516-18528.
M. Delgado, C. C. Santini, F. Elbecq, R. Wischert, B. Le Guennic, G. Tosin, R. Spitz, J. M. Basset, P. Sautet
"Alumina as a Simultaneous Support and Co Catalyst: Cationic Hafnium Complex Evidenced by Experimental and Dft Analyses"
Abstract; full text via subscription

Journal of Physical Chemistry C 2010, 114 (44), 19024-19034.
E. Grinenval, X. Rozanska, A. Baudouin, E. Berrier, F. Delbecq, P. Sautet, J. M. Basset, F. Lefebvre
"Controlled Interactions between Anhydrous Keggin-Type Heteropolyacids and Silica Support: Preparation and Characterization of Well-Defined Silica-Supported Polyoxometalate Species"
Abstract; full text via subscription

Journal of Physical Chemistry C 2010, 114 (45), 19406-19414.
J. Handzlik, P. Sautet
"Structure of Dimeric Molybdenum(Vi) Oxide Species on Gamma-Alumina: A Periodic Density Functional Theory Study"
Abstract; full text via subscription

Journal of Physical Chemistry B 2010, 114 (17), 5823-5830.
B. M. Dickson, F. Legoll, T. Lelievre, G. Stoltz, P. Fleurat-Lessard
"Free Energy Calculations: An Efficient Adaptive Biasing Potential Method"
Abstract; full text via subscription

Journal of the American Chemical Society 2010, 132 (12), 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"
Abstract; full text via subscription

Chemical Reviews 2010, 110 (3), 1788-1806.
P. Sautet, F. Delbecq
"Catalysis and Surface Organometallic Chemistry: A View from Theory and Simulations"
Abstract; full text via subscription

Adsorption-Journal of the International Adsorption Society 2010, 16 (1-2), 17-27.
L. Gueudre, E. Jolimaite, N. Bats, W. Dong
"Diffusion in Zeolites: Is Surface Resistance a Critical Parameter?"
Abstract; full text via subscription

Chemcatchem 2010, 2 (6), 636-639.
P. Sautet, F. Cinquini
"Surface of Metallic Catalysts under a Pressure of Hydrocarbon Molecules: Metal or Carbide?"
Abstract; full text via subscription

Journal of Catalysis 2010, 273 (2), 211-220.
C. Dupont, Y. Jugnet, F. Delbecq, D. Loffreda
"Mediatory Role of Tin in the Catalytic Performance of Tailored Platinum-Tin Alloy Surfaces for Carbon Monoxide Oxidation"
Abstract; full text via subscription

Chemcatchem 2010, 2 (7), 812-815.
R. Wischert, C. Coperet, F. Delbecq, P. Sautet
"Revisiting the Structure of Methyltrioxorhenium Chemisorbed on Alumina"
Abstract; full text via subscription

Journal of Physical Chemistry B 2010, 114 (2), 1225-1225.
W. Chen, W. Dong, M. Holovko, X. S. Chen
"Comment on "a Highly Accurate and Analytic Equation of State for a Hard Sphere Fluid in Random Porous Media""
Abstract; full text via subscription

Journal of Physical Chemistry Letters 2010, 1 (1), 323-326.
F. Delbecq, D. Loffreda, P. Sautet
"Heterogeneous Catalytic Hydrogenation: Is Double Bond/Surface Coordination Necessary?"
Abstract; full text via subscription

Journal of Physical Chemistry C 2010, 114 (2), 1073-1084.
J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, C. Becker, K. Wandelt
"Adsorption and Vibrations of Alpha,Beta-Unsaturated Aldehydes on Pt(111) and Pt-Sn Alloy (111) Surfaces. 3. Adsorption Energy Vs Adsorption Strength"
Abstract; full text via subscription

Journal of Chemical Physics 2010, 132 (1).
Y. Xiao, W. Dong, H. F. Busnengo
"Reactive Force Fields for Surface Chemical Reactions: A Case Study with Hydrogen Dissociation on Pd Surfaces"
Abstract; full text via subscription

Journal of Physical Chemistry C 2010, 114 (7), 3008-3016.
H. Petitjean, K. Tarasov, F. Delbecq, P. Sautet, J. M. Krafftt, P. Bazin, M. C. Paganini, E. Giamello, M. Che, H. Lauron-Pernot, G. Costentin
"Quantitative Investigation of Mgo Bronsted Basicity: Dft, Ir, and Calorimetry Study of Methanol Adsorption"
Abstract; full text via subscription

Inorganic Chemistry 2010, 49 (3), 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"
Abstract; full text via subscription

Journal of Physical Chemistry C 2010, 114 (5), 2293-2299.
D. Teschner, J. Borsodi, Z. Kis, L. Szentmiklosi, Z. Revay, A. Knop-Gericke, R. Schlogl, D. Torres, P. Sautet
"Role of Hydrogen Species in Palladium-Catalyzed Alkyne Hydrogenation"
Abstract; full text via subscription

Physical Review B 2010, 82 (21).
M. Buron-Le Cointe, N. O. Moussa, E. Trzop, A. Moreac, G. Molnar, L. Toupet, A. Bousseksou, J. F. Letard, G. S. Matouzenko
"Symmetry Breaking and Light-Induced Spin-State Trapping in a Mononuclear Fe-Ii Complex with the Two-Step Thermal Conversion"
Abstract; full text via subscription

Physical Review B 2010, 82 (21).
M. Buron-Le Cointe, N. O. Moussa, E. Trzop, A. Moreac, G. Molnar, L. Toupet, A. Bousseksou, J. F. Letard, G. S. Matouzenko
"Symmetry Breaking and Light-Induced Spin-State Trapping in a Mononuclear Fe(Ii) Complex with the Two-Step Thermal Conversion"
Abstract; full text via subscription

Journal of Physics-Condensed Matter 2010, 22 (47).
C. Isvoranu, B. Wang, K. Schulte, E. Ataman, J. Knudsen, J. N. Andersen, M. L. Bocquet, J. Schnadt
"Tuning the Spin State of Iron Phthalocyanine by Ligand Adsorption"
Abstract; full text via subscription

Inorganic Chemistry 2010, 49 (23), 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)"
Abstract; full text via subscription

Physical Review E 2010, 82 (6).
V. Krakoviack
"Statistical Mechanics of Homogeneous Partly Pinned Fluid Systems"
Abstract; full text via subscription

Journal of Catalysis 2010, 274 (1), 99-110.
C. H. Hu, C. Chizallet, C. Mager-Maury, M. Corral-Valero, P. Sautet, H. Toulhoat, P. Raybaud
"Modulation of Catalyst Particle Structure Upon Support Hydroxylation: Ab Initio Insights into Pd-13 and Pt-13/Gamma-Al2o3"
Abstract; full text via subscription

Journal of Catalysis 2010, 274 (1), 99-110.
C. H. Hu, C. Chizallet, C. Mager-Maury, M. Corral-Valero, P. Sautet, H. Toulhoat, P. Raybaud
"Modulation of Catalyst Particle Structure Upon Support Hydroxylation: Ab Initio Insights into Pd(13) and Pt(13)/Gamma-Al(2)O(3)"
Abstract; full text via subscription

Journal of Chemical Theory and Computation 2010, 6 (4), 1369-1379.
J. Garrec, M. Cascella, U. Rothlisberger, P. Fleurat-Lessard
"Low Inhibiting Power of N Center Dot Center Dot Center Dot Co Based Peptidomimetic Compounds against Hiv-1 Protease: Insights from a Qm/Mm Study"
Abstract; full text via subscription

Physical Review Letters 2010, 104 (13).
W. Moritz, B. Wang, M. L. Bocquet, T. Brugger, T. Greber, J. Wintterlin, S. Gunther
"Structure Determination of the Coincidence Phase of Graphene on Ru(0001)"
Abstract; full text via subscription

New Journal of Physics 2010, 12.
B. Wang, S. Gunther, J. Wintterlin, M. L. Bocquet
"Periodicity, Work Function and Reactivity of Graphene on Ru(0001) from First Principles"
Abstract; full text via subscription

Journal of Physical Chemistry Letters 2010, 1 (2), 581-586.
E. Dumont, A. D. Laurent, X. Assfeld
"Intersulfur Distance Is a Key Factor in Tuning Disulfide Radical Anion Vertical Uv-Visible Absorption"
Abstract; full text via subscription

International Journal of Quantum Chemistry 2010, 110 (3), 513-523.
E. Dumont, P. F. Loos, A. D. Laurent, X. Assfeld
"Electronic Effects and Ring Strain Influences on the Electron Uptake by Selenium-Containing Bonds"
Abstract; full text via subscription

Condensed Matter Physics 2010, 13 (2).
M. F. Holovko, V. I. Shmotolokha, W. Dong
"Analytical Theory of One- and Two-Dimensional Hard Sphere Fluids in Random Porous Media"
Abstract; full text via subscription

Physical Chemistry Chemical Physics 2010, 12 (45), 14930-14940.
X. Rozanska, F. Delbecq, P. Sautet
"Reconstruction and Stability of Beta-Cristobalite 001, 101, and 111 Surfaces During Dehydroxylation"
Abstract; full text via subscription

Journal of Chemical Physics 2009, 131 (11).
M. Kepenekian, V. Robert, B. Le Guennic
"What Zeroth-Order Hamiltonian for Caspt2 Adiabatic Energetics of Fe(Ii)N-6 Architectures?"
Abstract; full text via subscription

Journal of Physical Chemistry C 2009, 113 (40), 17566-17571.
L. Petit, L. Lapalu, P. Sautet
"Self-Assembly of Diacid Molecules: A Theoretical Approach of Molecular Interactions"
Abstract; full text via subscription

Journal of Computational Chemistry 2009, 30 (14), 2327-2333.
M. Kepenekian, V. Robert, B. Le Guennic, C. De Graaf
"Energetics of Fe(Nch)(6) (2+) Via Caspt2 Calculations: A Spin-Crossover Perspective"
Abstract; full text via subscription

European Journal of Inorganic Chemistry 2009, (31), 4718-4726.
G. Pilet, M. Medebielle, J. B. Tommasino, G. Chastanet, B. Le Guennic, C. Train
"Single End-to-End Azidocopper(Ii) Chain Based on an Electroactive Ligand: A Structural, Electrochemical, Magnetic and Ab Initio Study"
Abstract; full text via subscription

Journal of Physical Chemistry B 2009, 113 (18), 6360-6365.
M. Holovko, W. Dong
"A Highly Accurate and Analytic Equation of State for a Hard Sphere Fluid in Random Porous Media"
Abstract; full text via subscription

Journal of Chemical Physics 2009, 130 (12).
M. L. Bocquet, N. Lorente
"Probing the Proton Location in a Water Bilayer on Pd (111) by Inelastic Spectroscopy Simulations"
Abstract; full text via subscription

Journal of Physical Chemistry B 2009, 113 (12), 3629-3638.
B. Capone, C. Pierleoni, J. P. Hansen, V. Krakoviack
"Entropic Self-Assembly of Diblock Copolymers into Disordered and Ordered Micellar Phases"
Abstract; full text via subscription

Journal of Physical Chemistry A 2009, 113 (12), 2990-2994.
E. Dumont, P. Chaquin
"Inductive Effects on Proton Affinity of Benzene Derivatives: Analysis Using Fictitious Hydrogen Atoms"
Abstract; full text via subscription

Journal of Chemical Physics 2009, 130 (12).
C. Dupont, Y. Jugnet, F. Delbecq, D. Loffreda
"Restructuring of the Pt3sn(111) Surfaces Induced by Atomic and Molecular Oxygen from First Principles"
Abstract; full text via subscription

Physical Review B 2009, 79 (9).
M. Kepenekian, B. Le Guennic, V. Robert
"Magnetic Bistability: From Microscopic to Macroscopic Understandings of Hysteretic Behavior Using Ab Initio Calculations"
Abstract; full text via subscription

Abstracts of Papers of the American Chemical Society 2009, 237, 10-PHYS.
I. Lee, F. Delbecq, F. Zaera
"Phys 10-Theoretical and Experimental Studies Using Model Systems for the Design of Selective Catalysts with Well-Defined Shapes"

Abstracts of Papers of the American Chemical Society 2009, 237, 424-PHYS.
H. Toulhoat, M. Digne, P. Sautet, P. Raybaud, D. Guillaume
"Phys 424-Gamma Alumina from First Principles Matches Experiments and Goes Beyond"

Polyhedron 2009, 28 (9-10), 1955-1957.
Y. Chumakov, G. S. Matouzenko, S. A. Borshch, A. Postnikov
"Quantum Chemical Studies of Spin Crossover Polymers: Periodic Dft Approach"
Abstract; full text via subscription

Physical Review E 2009, 79 (6).
V. Krakoviack
"Tagged-Particle Dynamics in a Fluid Adsorbed in a Disordered Porous Solid: Interplay between the Diffusion-Localization and Liquid-Glass Transitions"
Abstract; full text via subscription

Journal of Chemical Theory and Computation 2009, 5 (6), 1506-1510.
B. Le Guennic, N. Ben Amor, D. Maynau, V. Robert
"Addressing through-H Magnetic Interactions: A Comprehensive Ab Initio Analysis of This Efficient Coupler"
Abstract; full text via subscription

Inorganic Chemistry 2009, 48 (12), 5504-5511.
B. Le Guennic, T. Floyd, B. R. Galan, J. Autschbach, J. B. Keister
"Paramagnetic Effects on the Nmr Spectra of "Diamagnetic" Ruthenium (Bis-Phosphine)(Bis-Semiquinone) Complexes"
Abstract; full text via subscription

Journal of the American Chemical Society 2009, 131 (21), 7344-7352.
D. Riedel, M. L. Bocquet, H. Lesnard, M. Lastapis, N. Lorente, P. Sonnet, G. Dujardin
"Selective Scanning Tunnelling Microscope Electron-Induced Reactions of Single Biphenyl Molecules on a Si(100) Surface"
Abstract; full text via subscription

Surface Science 2009, 603 (10-12), 1841-1852.
J. Wintterlin, M. L. Bocquet
"Graphene on Metal Surfaces"
Abstract; full text via subscription

Topics in Catalysis 2009, 52 (8), 1005-1016.
C. Chizallet, M. Digne, C. Arrouvel, P. Raybaud, F. Delbecq, G. Costentin, M. Che, P. Sautet, H. Toulhoat
"Insights into the Geometry, Stability and Vibrational Properties of Oh Groups on Gamma-Al2o3, Tio2-Anatase and Mgo from Dft Calculations"
Abstract; full text via subscription

Chemical Physics Letters 2009, 477 (1-3), 32-36.
P. Fleurat-Lessard, F. Volatron
"Structure of Hexakis-Methylthiobenzene: A Theoretical Study"
Abstract; full text via subscription

Journal of Catalysis 2009, 265 (1), 35-42.
S. Laref, F. Delbecq, D. Loffreda
"Theoretical Elucidation of the Selectivity Changes for the Hydrogenation of Unsaturated Aldehydes on Pt(111)"
Abstract; full text via subscription

Physical Review B 2009, 79 (4).
T. Brugger, S. Gunther, B. Wang, J. H. Dil, M. L. Bocquet, J. Osterwalder, J. Wintterlin, T. Greber
"Comparison of Electronic Structure and Template Function of Single-Layer Graphene and a Hexagonal Boron Nitride Nanomesh on Ru(0001)"
Abstract; full text via subscription

Journal of Physical Chemistry A 2009, 113 (5), 902-911.
S. Cadars, A. Lesage, C. J. Pickard, P. Sautet, L. Emsley
"Characterizing Slight Structural Disorder in Solids by Combined Solid-State Nmr and First Principles Calculations"
Abstract; full text via subscription

Nature Materials 2009, 8 (2), 132-138.
I. Lee, F. Delbecq, R. Morales, M. A. Albiter, F. Zaera
"Tuning Selectivity in Catalysis by Controlling Particle Shape"
Abstract; full text via subscription

Journal of Chemical Physics 2009, 131 (21).
C. Isvoranu, J. Ahlund, B. Wang, E. Ataman, N. Martensson, C. Puglia, J. N. Andersen, M. L. Bocquet, J. Schnadt
"Electron Spectroscopy Study of the Initial Stages of Iron Phthalocyanine Growth on Highly Oriented Pyrolitic Graphite"
Abstract; full text via subscription

Surface Science 2009, 603 (16), 2526-2531.
R. Anez, A. Sierraalta, G. Martorell, P. Sautet
"Stabilization of the (110) Tetragonal Zirconia Surface by Hydroxyl Chemical Transformation"
Abstract; full text via subscription

Journal of Physical Chemistry C 2009, 113 (31), 13947-13967.
J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, A. Krupski, C. Becker, K. Wandeltt
"Adsorption of Alpha,Beta-Unsaturated Aldehydes on Pt(111) and Pt-Sn Alloys: Ii. Crotonaldehyde"
Abstract; full text via subscription

Langmuir 2009, 25 (15), 8400-8403.
B. Isare, L. Petit, E. Bugnet, R. Vincent, L. Lapalu, P. Sautet, L. Bouteiller
"The Weak Help the Strong: Low-Molar-Mass Organogelators Harden Bitumen"
Abstract; full text via subscription

Journal of the American Chemical Society 2009, 131 (32), 11498-11502.
M. Kepenekian, B. Le Guennic, V. Robert
"Primary Role of the Electrostatic Contributions in a Rational Growth of Hysteresis Loop in Spin-Crossover Fe(Ii) Complexes"
Abstract; full text via subscription

Surface Science 2009, 603 (16), 2479-2483.
V. Simic-Milosevic, M. L. Bocquet, K. Morgenstern
"Adsorption Orientation and Stm Imaging of Meta-Benzyne Resolved by Scanning Tunnelling Microscopy and Ab Initio Calculations"
Abstract; full text via subscription

Physical Chemistry Chemical Physics 2009, 11 (48), 11546-11556.
F. Cinquini, F. Delbecq, P. Sautet
"A Dft Comparative Study of Carbon Adsorption and Diffusion on the Surface and Subsurface of Ni and Ni3pd Alloy"
Abstract; full text via subscription

Journal of Chemical Theory and Computation 2009, 5 (6), 1700-1708.
E. Dumont, A. D. Laurent, P. F. Loos, X. Assfeld
"Analyzing the Selectivity and Successiveness of a Two-Electron Capture on a Multiply Disulfide-Linked Protein"
Abstract; full text via subscription

Chemical Physics Letters 2009, 481 (4-6), 173-179.
I. Geronimo, N. Cheron, P. Fleurat-Lessard, E. Dumont
"How Does Microhydration Impact on Structure, Spectroscopy and Formation of Disulfide Radical Anions? An Ab Initio Investigation on Dimethyldisulfide"
Abstract; full text via subscription

Physical Chemistry Chemical Physics 2009, 11 (29), 6066-6071.
M. Kepenekian, B. Le Guennic, K. Awaga, V. Robert
"Ligands Bonded to Metal Ion or through-Metal Interacting Ligands? Analysis of Unusual Bonds Formation in the (Bdta)(2) Co(Mnt)(2) Material"
Abstract; full text via subscription

Angewandte Chemie-International Edition 2009, 48 (47), 8978-8980.
D. Loffreda, F. Delbecq, F. Vigne, P. Sautet
"Fast Prediction of Selectivity in Heterogeneous Catalysis from Extended Bronsted-Evans-Polanyi Relations: A Theoretical Insight"
Abstract; full text via subscription

Chemical Physics Letters 2009, 475 (1-3), 120-123.
P. F. Loos, E. Dumont, A. D. Laurent, X. Assfeld
"Important Effects of Neighbouring Nucleotides on Electron Induced DNA Single-Strand Breaks"
Abstract; full text via subscription

Chemistry-a European Journal 2009, 15 (5), 1252-1260.
G. S. Matouzenko, S. A. Borshch, E. Jeanneau, M. B. Bushuev
"Spin Crossover in a Family of Iron(Ii) Complexes with Hexadentate Ligands: Ligand Strain as a Factor Determining the Transition Temperature"
Abstract; full text via subscription

Chemistry-a European Journal 2009, 15 (39), 10070-10082.
A. Y. Verat, N. Ould-Moussa, E. Jeanneau, B. Le Guennic, A. Bousseksou, S. A. Borshch, G. S. Matouzenko
"Ligand Strain and Tine Nature of Spin Crossover in Binuclear Complexes: Two-Step Spin Crossover in a 4,4 '-Bipyridine-Bridged Iron(Ii) Complex {Fe(Dpia)(Ncs)(2)}(2)(4,4 '-Bpy) (Dpia = Di(2-Picolyl)Amine; 4,4 '-Bpy=4,4 '-Bipyridine)"
Abstract; full text via subscription

Physical Chemistry Chemical Physics 2009, 11 (4), 694-702.
S. Zein, F. Delbecq, D. Simon
"A Td-Dft Investigation of Two-Photon Absorption of Fluorene Derivatives"
Abstract; full text via subscription

Journal of Physical Chemistry C 2008, 112 (38), 14693-14695.
C. Becker, J. Haubrich, K. Wandelt, F. Delbecq, D. Loffreda, P. Sautet
"Adsorption of Simple Alkenes on Pt(111) and Pt-Sn Surface Alloys: Bond Strength Versus Heat of Adsorption"
Abstract; full text via subscription

Journal of Physical Chemistry C 2008, 112 (37), 14456-14463.
J. Handzlik, P. Sautet
"Structure of Isolated Molybdenum(Vi) Oxide Species on Gamma-Alumina: A Periodic Density Functional Theory Study"
Abstract; full text via subscription

Langmuir 2008, 24 (17), 9344-9353.
S. Y. Li, X. R. Zhang, W. Dong, W. C. Wang
"Computer Simulations of Solute Exchange Using Micelles by a Collision-Driven Fusion Process"
Abstract; full text via subscription

Organic Letters 2008, 10 (19), 4159-4162.
P. A. Bouit, E. Di Piazza, S. Rigaut, B. Le Guennic, C. Aronica, L. Toupet, C. Andraud, O. Maury
"Stable near-Infrared Anionic Polymethine Dyes: Structure, Photophysical, and Redox Properties"
Abstract; full text via subscription

Inorganica Chimica Acta 2008, 361 (14-15), 3847-3855.
G. Chastanet, B. Le Guennic, C. Aronica, G. Pilet, D. Luneau, M. L. Bonnet, V. Robert
"Tuning Magnetic Exchange Using the Versatile Azide Ligand"
Abstract; full text via subscription

Journal of Physical Chemistry C 2008, 112 (42), 16629-16637.
C. Chizallet, G. Costentin, H. Lauron-Pernott, J. M. Krafft, M. Che, F. Delbecq, P. Sautet
"Assignment of Photoluminescence Spectra of Mgo Powders: Td-Dft Cluster Calculations Combined to Experiments. Part I: Structure Effects on Dehydroxylated Surfaces"
Abstract; full text via subscription

Physical Review B 2008, 78 (13).
D. Glijer, J. Hebert, E. Trzop, E. Collet, L. Toupet, H. Cailleau, G. S. Matouzenko, H. Z. Lazar, J. F. Letard, S. Koshihara, M. Buron-Le Cointe
"Photoinduced Phenomena and Structural Analysis Associated with the Spin-State Switching in the Fe(Ii)(Dpea)(Ncs)(2) Complex"
Abstract; full text via subscription

Physical Review B 2008, 78 (13).
D. Glijer, J. Hebert, E. Trzop, E. Collet, L. Toupet, H. Cailleau, G. S. Matouzenko, H. Z. Lazar, J. F. Letard, S. Koshihara, M. Buron-Le Cointe
"Photoinduced Phenomena and Structural Analysis Associated with the Spin-State Switching in the Fe-Ii(Dpea)(Ncs)(2) Complex"
Abstract; full text via subscription

Nano Letters 2008, 8 (10), 3315-3319.
E. R. Margine, M. L. Bocquet, X. Blase
"Thermal Stability of Graphene and Nanotube Covalent Functionalization"
Abstract; full text via subscription

Inorganic Chemistry 2008, 47 (22), 10258-10268.
A. D'Aleo, A. Picot, A. Beeby, J. A. G. Williams, B. Le Guennic, C. Andraud, O. Maury
"Efficient Sensitization of Europlum, Ytterbium, and Neodymium Functionalized Tris-Dipicolinate Lanthanide Complexes through Tunable Charge-Transfer Excited States"
Abstract; full text via subscription

Journal of the American Chemical Society 2008, 130 (45), 14924-+.
F. Delbecq, F. Zaera
"Origin of the Selectivity for Trans-to-Cis Isomerization in 2-Butane on Pt(111) Single Crystal Surfaces"
Abstract; full text via subscription

Journal of Catalysis 2008, 256 (1), 1-14.
J. Handzlik, P. Sautet
"Active Sites of Olefin Metathesis on Molybdena-Alumina System: A Periodic Dft Study"
Abstract; full text via subscription

Topics in Catalysis 2008, 48 (1-4), 114-119.
J. Joubert, F. Delbecq, C. Coperet, J. M. Basset, P. Sautet
"Gamma-Alumina: An Active Support to Obtain Immobilized Electron Poor Zr Complexes"
Abstract; full text via subscription

Inorganic Chemistry 2008, 47 (9), 3634-3650.
S. Schenk, B. Le Guennic, B. Kirchner, M. Reiher
"First-Principles Investigation of the Schrock Mechanism of Dinitrogen Reduction Employing the Full Hiptn3n Ligand"
Abstract; full text via subscription

Journal of the American Chemical Society 2008, 130 (11), 3566-3578.
M. A. Fox, R. L. Roberts, T. E. Baines, B. Le Guennic, J. F. Halet, F. Hartl, D. S. Yufit, D. Albesa-Jove, J. A. K. Howard, P. J. Low
"Ruthenium Complexes of C,C '-Bis(Ethynyl)Carboranes: An Investigation of Electronic Interactions Mediated by Spherical Pseudo-Aromatic Spacers"
Abstract; full text via subscription

Journal of Physical Chemistry C 2008, 112 (10), 3701-3718.
J. Haubrich, D. Loffreda, F. Delbecq, P. Sautet, Y. Jugnet, A. Krupski, C. Becker, K. Wandelt
"Adsorption and Vibrations of Alpha,Beta-Unsaturated Aldehydes on Pure Pt and Pt-Sn Alloy (111) Surfaces I. Prenal"
Abstract; full text via subscription

Comptes Rendus Chimie 2008, 11 (6-7), 650-664.
B. Le Guennic, V. Robert
"From Magnetic Molecules to Magnetic Solids: An Ab Initio Expertise"
Abstract; full text via subscription

Journal of Physics-Condensed Matter 2008, 20 (22).
H. Lesnard, N. Lorente, M. L. Bocquet
"Theoretical Study of Benzene and Pyridine Stm-Induced Reactions on Copper Surfaces"
Abstract; full text via subscription

Journal of Physical Chemistry C 2008, 112 (29), 10862-10867.
C. Dupont, D. Loffreda, F. Delbecq, F. Aires, E. Ehret, Y. Jugnet
"A High Pressure Pm-Irras Study of Co and O-2 Coadsorption and Reactivity on Ptsn Alloy Surfaces"
Abstract; full text via subscription

European Journal of Inorganic Chemistry 2008, (19), 3020-3023.
B. Le Guennic, G. S. Matouzenko, S. A. Borshch
"Topology of Spin-Crossover Polymers and Mutual Influence of Ligands"
Abstract; full text via subscription

Journal of Physical Chemistry C 2008, 112 (2), 555-566.
F. Delbecq, F. Vigne-Maeder, C. Becker, J. Breitbach, K. Wandelt
"New Insights in Adsorption and Dehydrogenation of Cyclohexene on Pt(111) and Ordered Pt-Sn Surface Alloys: Experiment and Theory"
Abstract; full text via subscription

Inorganic Chemistry 2008, 47 (2), 572-577.
B. Le Guennic, S. Petit, G. Chastanet, G. Pilet, D. Luneau, N. Ben Amor, V. Robert
"Antiferromagnetic Behavior Based on Quasi-Orthogonal Mos: Synthesis and Characterization of a Cu-3 Oxidase Model"
Abstract; full text via subscription

Tetrahedron 2008, 64 (2), 399-411.
A. Picot, C. Feuvrie, C. Barsu, F. Malvolti, B. Le Guennic, H. Le Bozec, C. Andraud, L. Toupet, O. Maury
"Synthesis, Structures, Optical Properties, and Td-Dft Studies of Donor-Pi-Conjugated Dipicolinic Acid/Ester/Amide Ligands"
Abstract; full text via subscription

Journal of the American Chemical Society 2008, 130 (7), 2365-2371.
C. Aronica, G. Chastanet, E. Zueva, S. A. Borshch, J. M. Clemente-Juan, D. Luneau
"A Mixed-Valence Polyoxovanadate(Iii,Iv) Cluster with a Calixarene Cap Exhibiting Ferromagnetic V(Iii)-V(Iv) Interactions"
Abstract; full text via subscription

Journal of Physics-Condensed Matter 2008, 20 (6).
P. Raybaud, D. Costa, M. C. Valero, C. Arrouvel, M. Digne, P. Sautet, H. Toulhoat
"First Principles Surface Thermodynamics of Industrial Supported Catalysts in Working Conditions"
Abstract; full text via subscription

Journal of Organic Chemistry 2008, 73 (4), 1209-1216.
P. L. Saaidi, M. Guyonnet, E. Jeanneau, P. Fleurat-Lessard, J. Hasserodt
"Trimerization Products of Trifluoroacetone: Critical Solvent Effect on Position and Kinetics of Anomeric Equilibria"
Abstract; full text via subscription

Journal of Physical Chemistry C 2008, 112 (49), 19710-19717.
C. Chizallet, G. Costentin, H. Lauron-Pernot, J. M. Krafft, M. Che, F. Delbecq, P. Sautet
"Assignment of Photoluminescence Spectra of Mgo Powders: Td-Dft Cluster Calculations Combined to Experiments. Part Ii. Hydroxylation Effects"
Abstract; full text via subscription

Russian Chemical Bulletin 2008, 57 (12), 2513-2519.
E. M. Zueva, M. M. Petrova, S. A. Borshch, A. M. Kuznetsov
"Exchange Coupling in Alkoxy-Polyoxovanadates V-Iv (N) V-V (6-N) O-7(or)(12) (4-N) (N=4, 3, 2)"
Abstract; full text via subscription

Russian Chemical Bulletin 2008, 57 (12), 2513-2519.
E. M. Zueva, M. M. Petrova, S. A. Borshch, A. M. Kuznetsov
"Exchange Coupling in Alkoxy-Polyoxovanadates V(Iv) (N) V(V) (6-N) O(7)(or)(12) (4-N) (N=4, 3, 2)"
Abstract; full text via subscription

Journal of the American Chemical Society 2008, 130 (33), 11030-11039.
M. Digne, P. Raybaud, P. Sautet, D. Guillaume, H. Toulhoat
"Atomic Scale Insights on Chlorinated Gamma-Alumina Surfaces"
Abstract; full text via subscription

Abstracts of Papers of the American Chemical Society 2008, 236, 99-CARB.
P. L. Saaidi, M. Guyonnet, E. Jeanneau, P. Fleurat-Lessard, J. Hasserodt
"Carb 99-Pursuit of an Elusive Molecule: Cis, Cis-1,3,5-Tris-Trifluoromethyl-Cyclohexane-1,3,5-Triol"

Physical Review Letters 2008, 101 (9).
B. Wang, M. L. Bocquet, S. Guenther, J. Wintterlin
"Comment on "Periodically Rippled Graphene: Growth and Spatially Resolved Electronic Structure""
Abstract; full text via subscription

Dalton Transactions 2008, (47), 6763-6775.
D. J. Armitt, M. I. Bruce, M. Gaudio, N. N. Zaitseva, B. W. Skelton, A. H. White, B. Le Guennic, J. F. Halet, M. A. Fox, R. L. Roberts, F. Hartl, P. J. Low
"Some Transition Metal Complexes Derived from Mono- and Di-Ethynyl Perfluorobenzenes"
Abstract; full text via subscription

Chemistry-a European Journal 2008, 14 (2), 697-705.
C. Genre, E. Jeanneau, A. Bousseksou, D. Luneau, S. A. Borshch, G. S. Matouzenko
"First Dicyanamide-Bridged Spin-Crossover Coordination Polymer: Synthesis, Structural, Magnetic, and Spectroscopic Studies"
Abstract; full text via subscription

Chemistry-a European Journal 2008, 14 (10), 3189-3199.
C. Pichon, A. Dolbecq, P. Mialane, J. Marrot, E. Riviere, M. Goral, M. Zynek, T. McCormac, S. A. Borshch, E. Zueva, F. Secheresse
"Fe-2 and Fe-4 Clusters Encapsulated in Vacant Polyoxotungstates: Hydrothermal Synthesis, Magnetic and Electrochemical Properties, and Dft Calculations"
Abstract; full text via subscription

Angewandte Chemie-International Edition 2008, 47 (48), 9274-9278.
D. Teschner, Z. Revay, J. Borsodi, M. Havecker, A. Knop-Gericke, R. Schlogl, D. Milroy, S. D. Jackson, D. Torres, P. Sautet
"Understanding Palladium Hydrogenation Catalysts: When the Nature of the Reactive Molecule Controls the Nature of the Catalyst Active Phase"
Abstract; full text via subscription

Physical Chemistry Chemical Physics 2008, 10 (24), 3530-3534.
B. Wang, M. L. Bocquet, S. Marchini, S. Gunther, J. Wintterlin
"Chemical Origin of a Graphene Moire Overlayer on Ru(0001)"
Abstract; full text via subscription

Physical Review B 2007, 76 (12).
A. Valcarcel, D. Loffreda, F. Delbecq, L. Piccolo
"Structure of the Pd8ni92(110) Catalytic Surface from First Principles"
Abstract; full text via subscription

European Journal of Inorganic Chemistry 2007, (27), 4317-4325.
E. M. Zueva, S. A. Borshch, M. M. Petrova, H. Chermette, A. M. Kumetsov
"Ferromagnetic Coupling in a Mixed-Valence Hexavanadate Core: Quantum-Chemical Forecast"
Abstract; full text via subscription

Journal of Catalysis 2007, 251 (1), 123-130.
C. Breinlich, J. Haubrich, C. Becker, A. Valcarcel, F. Delbecq, K. Wandelt
"Hydrogenation of 1,3-Butadiene on Pd(111) and Pdsn/Pd(111) Surface Alloys under Uhv Conditions"
Abstract; full text via subscription

Journal of Catalysis 2007, 251 (2), 507-513.
J. Joubert, F. Delbecq, P. Sautet
"Alkane Metathesis by a Tungsten Carbyne Complex Grafted on Gamma Alumina: Is There a Direct Chemical Role of the Support?"
Abstract; full text via subscription

Physical Review B 2007, 76 (13).
V. Krakoviack
"Comment on "Spherical 2+P Spin-Glass Model: An Analytically Solvable Model with a Glass-to-Glass Transition""
Abstract; full text via subscription

Applied Surface Science 2007, 254 (1), 82-86.
A. E. Martinez, W. Dong, H. F. Busnengo
"Comparative Study of H-2 Adsorption on W(100)-C(2x2) Cu and W(100): Surface Alloying Effects"
Abstract; full text via subscription

Journal of Chemical Physics 2007, 127 (14).
S. L. Zhao, W. Dong, Q. H. Liu
"Fluids in Porous Media. Ii. A New Model of Templated Matrices"
Abstract; full text via subscription

Journal of Physical Chemistry C 2007, 111 (43), 15910-15923.
W. Dong, V. Krakoviack, S. L. Zhao
"Fluids Confined in Porous Media: A Soft-Sponge Model"
Abstract; full text via subscription

Journal of Physical Chemistry B 2007, 111 (43), 12508-12517.
Y. Miyazaki, T. Nakamoto, S. Ikeuchi, K. Saito, A. Inaba, M. Sorai, T. Tojo, T. Atake, G. S. Matouzenko, S. Zein, S. A. Borshch
"Spin Crossover Phenomenon Accompanying Order-Disorder Phase Transition in the Ligand of Fe-Ii(Dapp)(Abpt) (Clo4)(2) Compound (Dapp Bis(3-Aminopropyl)(2-Pyridylmethyl)Amine, Abpt=4-Amino-3,5-Bis(Pyridin-2-Yl)-1,2,4-Triazole) and Its Successive Self-Grinding Effect"
Abstract; full text via subscription

Journal of the American Chemical Society 2007, 129 (20), 6442-6452.
C. Chizallet, G. Costentin, M. Che, F. Delbecq, P. Sautet
"Infrared Characterization of Hydroxyl Groups on Mgo: A Periodic and Cluster Density Functional Theory Study"
Abstract; full text via subscription

Physical Review E 2007, 75 (3).
V. Krakoviack
"Mode-Coupling Theory for the Slow Collective Dynamics of Fluids Adsorbed in Disordered Porous Media"
Abstract; full text via subscription

Journal of the American Chemical Society 2007, 129 (12), 3621-3626.
C. Trolliet, G. Poulet, A. Tuel, J. D. Wuest, P. Sautet
"A Theoretical Study of Cohesion, Structural Deformation, Inclusion, and Dynamics in Porous Hydrogen-Bonded Molecular Networks"
Abstract; full text via subscription

Journal of Physical Chemistry C 2007, 111 (23), 8314-8320.
R. Anez, A. Sierraalta, P. Sautet
"Structural Transformation of (110) Ultrathin Films of Tetragonal Zirconia Induced by Polarity"
Abstract; full text via subscription

Journal of Physical Chemistry C 2007, 111 (24), 8524-8531.
C. Dupont, D. Loffreda, F. Delbecq, Y. Jugnet
"Vibrational Study of Co Chemisorption on the Pt3sn(111)-(2 X 2) Surface"
Abstract; full text via subscription

Inorganic Chemistry 2007, 46 (15), 6108-6119.
C. Aronica, G. Chastanet, G. Pilet, B. Le Guennic, V. Robert, W. Wernsdorfer, D. Luneau
"Cubane Variations: Syntheses, Structures, and Magnetic Property Analyses of Lanthanide(Iii)-Copper(Ii) Architectures with Controlled Nuclearities"
Abstract; full text via subscription

Organometallics 2007, 26 (14), 3329-3335.
J. Joubert, F. Delbecq, C. Thieuleux, M. Taoufik, F. Blanc, C. Coperet, J. Thivolle-Cazat, J. M. Basset, P. Sautet
"Synthesis, Characterization, and Catalytic Properties of Gamma-Al2o3-Supported Zirconium Hydrides through a Combined Use of Surface Organometallic Chemistry and Periodic Calculations"
Abstract; full text via subscription

Langmuir 2007, 23 (14), 7433-7435.
X. R. Zhang, B. H. Chen, W. Dong, W. C. Wang
"Surfactant Adsorption on Solid Surfaces: Recognition between Heterogeneous Surfaces and Adsorbed Surfactant Aggregates"
Abstract; full text via subscription

Physical Review B 2007, 75 (4).
M. C. Valero, P. Raybaud, P. Sautet
"Nucleation of Pd-N (N=1-5) Clusters and Wetting of Pd Particles on Gamma-Al2o3 Surfaces: A Density Functional Theory Study"
Abstract; full text via subscription

Journal of Chemical Physics 2007, 126 (1).
S. Zein, S. A. Borshch, P. Fleurat-Lessard, M. E. Casida, H. Chermette
"Assessment of the Exchange-Correlation Functionals for the Physical Description of Spin Transition Phenomena by Density Functional Theory Methods: All the Same?"
Abstract; full text via subscription

Physical Review B 2007, 75 (5).
N. O. Moussa, E. Trzop, S. Mouri, S. Zein, G. Molnar, A. B. Gaspar, E. Collet, M. B. L. Cointe, J. A. Real, S. Borshch, K. Tanaka, H. Cailleau, A. Bousseksou
"Wavelength Selective Light-Induced Magnetic Effects in the Binuclear Spin Crossover Compound { Fe(Bt)(Ncs)(2) (2)(Bpym)}"
Abstract; full text via subscription

Journal of Physical Chemistry C 2007, 111 (49), 18279-18287.
C. Chizallet, G. Costentin, H. Lauron-Pernot, M. Che, C. Bonhomme, J. Maquet, F. Delbecq, P. Sautet
"Study of the Structure of Oh Groups on Mgo by 1d and 2d H-1 Mas Nmr Combined with Dft Cluster Calculations"
Abstract; full text via subscription

Inorganic Chemistry 2007, 46 (26), 11106-11111.
B. Le Guennic, S. Borshch, V. Robert
"Prussian Blue Analogue Csfe Cr(Cn)6 as a Matrix for the Fe(Ii) Spin-Crossover"
Abstract; full text via subscription

Journal of Molecular Liquids 2007, 136 (3), 241-248.
S. L. Zhao, W. Dong, Q. H. Liu
"A New Model of Templated Porous Materials"
Abstract; full text via subscription

Journal of Physical Chemistry C 2007, 111 (30), 11376-11383.
S. Gonzalez, D. Loffreda, P. Sautet, F. Illas
"Theoretical Study of No Dissociation on Stepped Rh(221) and Rhcu(221) Surfaces"
Abstract; full text via subscription

Journal of Physical Chemistry A 2007, 111 (33), 8223-8228.
T. Guillon, L. Salmon, G. Molnar, S. Zein, S. Borshch, A. Bousseksou
"Investigation of the Two-Step Spin Crossover Complex Fe 5-No2-Sal-(1,4,7,10) Using Density Functional Theory"
Abstract; full text via subscription

Inorganica Chimica Acta 2007, 360 (5), 1639-1644.
M. B. Bushuev, E. Jeanneau, D. Luneau, G. S. Matouzenko
"Spin Crossover in a Mononuclear Compound Fe(Eppa)(Bpym) -(Clo4)(2) (Eppa = N-(2-Aminoethyl)-N-(3-Aminopropyl)-2-(Aminomethyl)Pyridine, Bpym-2,2 '-Bipyrimidine): Synthesis, Structure, and Magnetic Properties"
Abstract; full text via subscription

Chemical Physics Letters 2007, 438 (4-6), 203-207.
J. S. Filhol, M. L. Bocquet
"Charge Control of the Water Monolayer/Pd Interface"
Abstract; full text via subscription

Journal of the American Chemical Society 2007, 129 (14), 4298-4305.
H. Lesnard, M. L. Bocquet, N. Lorente
"Dehydrogenation of Aromatic Molecules under a Scanning Tunneling Microscope: Pathways and Inelastic Spectroscopy Simulations"
Abstract; full text via subscription

Inorganic Chemistry 2007, 46 (7), 2659-2665.
A. Picot, F. Malvolti, B. Le Guennic, P. L. Baldeck, J. A. G. Williams, C. Andraud, O. Maury
"Two-Photon Antenna Effect Induced in Octupolar Europium Complexes"
Abstract; full text via subscription

Journal of Catalysis 2007, 247 (2), 339-355.
M. C. Valero, P. Raybaud, P. Sautet
"Interplay between Molecular Adsorption and Metal-Support Interaction for Small Supported Metal Clusters: Co and C2h4 Adsorption on Pd-4/Gamma-Al2o3"
Abstract; full text via subscription

Physical Chemistry Chemical Physics 2007, 9 (20), 2577-2582.
M. Digne, P. Raybaud, P. Sautet, D. Guillaume, H. Toulhoat
"Quantum Chemical and Vibrational Investigation of Sodium Exchanged Gamma-Alumina Surfaces"
Abstract; full text via subscription

Condensed Matter Physics 2007, 10 (4), 509-537.
W. Dong
"Fluids Confined in Porous Media: An Ideal Gas in Different Matrices"

Dalton Transactions 2007, (9), 934-942.
G. S. Matouzenko, M. Perrin, B. Le Guennic, C. Genre, G. Molnar, A. Bousseksou, S. A. Borshch
"Spin Crossover Behavior in a Family of Iron(Ii) Zigzag Chain Coordination Polymers"
Abstract; full text via subscription

Chemistry-a European Journal 2007, 13 (19), 5388-5393.
J. Pilme, H. Berthoumieux, V. Robert, P. Fleurat-Lessard
"Unusual Bond Formation in Aspartic Protease Inhibitors: A Theoretical Study"
Abstract; full text via subscription

Angewandte Chemie-International Edition 2007, 46 (21), 3870-3873.
A. Salameh, J. Joubert, A. Baudouin, W. Lukens, F. Delbecq, P. Sautet, J. M. Basset, C. Coperet
"Ch3reo3 on Gamma-Al2o3: Understanding Its Structure, Initiation, and Reactivity in Olefin Metathesis"
Abstract; full text via subscription

Theoretical Chemistry Accounts 2006, 116 (4-5), 509-513.
S. A. Borshch, E. M. Zueva
"Electron Localization Versus Delocalization and Ferromagnetic Coupling in Mixed Valence Polyoxometalates"
Abstract; full text via subscription

Journal of Physical Chemistry B 2006, 110 (41), 20719-20720.
M. Digne, P. Raybaud, P. Sautet, B. Rebours, H. Toulhoat
"Comment on "Examination of Spinel and Nonspinel Structural Models for Gamma-Al2o3 by Dft and Rietveld Refinement Simulations""
Abstract; full text via subscription

Journal of Physical Chemistry B 2006, 110 (47), 23944-23950.
J. Joubert, A. Salameh, V. Krakoviack, F. Delbecq, P. Sautet, C. Coperet, J. M. Basset
"Heterolytic Splitting of H-2 and Ch4 on Gamma-Alumina as a Structural Probe for Defect Sites"
Abstract; full text via subscription

Surface Science 2006, 600 (10), 2103-2112.
D. Loffreda
"Theoretical Insight of Adsorption Thermodynamics of Multifunctional Molecules on Metal Surfaces"
Abstract; full text via subscription

Physical Review Letters 2006, 96 (9).
M. L. Bocquet, H. Lesnard, N. Lorente
"Inelastic Spectroscopy Identification of Stm-Induced Benzene Dehydrogenation"
Abstract; full text via subscription

Surface Science 2006, 600 (6), 1339-1350.
C. Morin, D. Simon, P. Sautet
"Intermediates in the Hydrogenation of Benzene to Cyclohexene on Pt(111) and Pd(111): A Comparison from Dft Calculations"
Abstract; full text via subscription

Physical Review Letters 2006, 96 (12).
C. Pierleoni, C. Addison, J. P. Hansen, V. Krakoviack
"Multiscale Coarse Graining of Diblock Copolymer Self-Assembly: From Monomers to Ordered Micelles"
Abstract; full text via subscription

Actualite Chimique 2006, 23-29.
M. Digne, P. Raybaud, P. Sautet, H. Toulhoat
"Ab Initio Theoretical Study of Oxide Surfaces: Application to Catalyst Supports"

Physical Review B 2006, 73 (24).
C. Popa, C. F. J. Flipse, A. P. J. Jansen, R. A. van Santen, P. Sautet
"No Structures Adsorbed on Rh(111): Theoretical Approach to High-Coverage Stm Images"
Abstract; full text via subscription

Oil & Gas Science and Technology-Revue De L Institut Francais Du Petrole 2006, 61 (4), 479-488.
C. Chizallet, G. Costentin, H. Lauron-Pernot, J. M. Krafft, P. Bazin, J. Saussey, F. Delbecq, P. Sautet, M. Che
"Role of Hydroxyl Groups in the Basic Reactivity of Mgo: A Theoretical and Experimental Study"

Oil & Gas Science and Technology-Revue De L Institut Francais Du Petrole 2006, 61 (4), 535-545.
M. C. Valero, M. Digne, P. Sautet, P. Raybaud
"Dft Study of the Interaction of a Single Palladium Atom with Gamma-Alumina Surfaces: The Role of Hydroxylation"

Journal of the American Chemical Society 2006, 128 (28), 9129-9136.
C. Dupont, Y. Jugnet, D. Loffreda
"Theoretical Evidence of Ptsn Alloy Efficiency for Co Oxidation"
Abstract; full text via subscription

Journal of the American Chemical Society 2006, 128 (28), 9157-9169.
J. Joubert, F. Delbecq, P. Sautet, E. Le Roux, M. Taoufik, C. Thieuleux, F. Blanc, C. Coperet, J. Thivolle-Cazat, J. M. Basset
"Molecular Understanding of Alumina Supported Single-Site Catalysts by a Combination of Experiment and Theory"
Abstract; full text via subscription

European Journal of Inorganic Chemistry 2006, (13), 2671-2682.
G. S. Matouzenko, D. Luneau, G. Molnar, N. Ould-Moussa, S. Zein, S. A. Borshch, A. Bousseksou, F. Averseng
"A Two-Step Spin Transition and Order-Disorder Phenomena in the Mononuclear Compound Fe(Hpy-Dapp) (Bf4)(2)"
Abstract; full text via subscription

European Journal of Inorganic Chemistry 2006, (2), 357-365.
U. Desroches, G. Pilet, P. A. Szilagyi, G. Molnar, S. A. Borshch, A. Bousseksou, S. Parola, D. Luneau
"Tetra- and Decanuclear Iron(Ii) Complexes of Thiacalixarene Macrocycles: Synthesis, Structure, Mossbauer Spectroscopy and Magnetic Properties"
Abstract; full text via subscription

Organometallics 2006, 25 (4), 854-861.
J. Joubert, F. Delbecq
"Understanding the Selectivity in Hydrogenation of Alpha,Beta-Unsaturated Aldehydes: A Water-Assisted Mechanism"
Abstract; full text via subscription

Journal of Organometallic Chemistry 2006, 691 (5), 1030-1038.
J. Joubert, F. Delbecq
"Coordination of Alpha,Beta-Unsaturated Aldehydes on D(6) Ru and Rh Complexes: A Dft Study"
Abstract; full text via subscription

Journal of the American Chemical Society 2006, 128 (4), 1316-1323.
D. Loffreda, F. Delbecq, F. Vigne, P. Sautet
"Chemo-Regioselectivity in Heterogeneous Catalysis: Competitive Routes for C=O and C=C Hydrogenations from a Theoretical Approach"
Abstract; full text via subscription

Journal of Physical Chemistry B 2006, 110 (4), 1759-1767.
M. C. Valero, P. Raybaud, P. Sautet
"Influence of the Hydroxylation of Gamma-Al2o3 Surfaces on the Stability and Diffusion of Single Pd Atoms: A Dft Study"
Abstract; full text via subscription

Chemical Physics Letters 2006, 433 (1-3), 188-192.
J. Haubrich, D. Loffreda, F. Delbecq, Y. Jugnet, P. Sautet, A. Krupski, C. Becker, K. Wandelt
"Determination of the Crotonaldehyde Structures on Pt and Ptsn Surface Alloys from a Combined Experimental and Theoretical Study"
Abstract; full text via subscription

Journal of Chemical Physics 2006, 125 (24).
S. L. Zhao, W. Dong, Q. H. Liu
"Fluids in Porous Media. I. A Hard Sponge Model"
Abstract; full text via subscription

Langmuir 2006, 22 (26), 11214-11223.
F. X. Zheng, X. R. Zhang, W. C. Wang, W. Dong
"Adsorption and Morphology Transition of Surfactants on Hydrophobic Surfaces: A Lattice Monte Carlo Study"
Abstract; full text via subscription

Journal of Physical Chemistry B 2006, 110 (32), 15878-15886.
C. Chizallet, G. Costentin, M. Che, F. Delbecq, P. Sautet
"Revisiting Acido-Basicity of the Mgo Surface by Periodic Density Functional Theory Calculations: Role of Surface Topology and Ion Coordination on Water Dissociation"
Abstract; full text via subscription

Journal of Physical Chemistry B 2006, 110 (14), 7392-7395.
J. Joubert, P. Fleurat-Lessard, F. Delbecq, P. Sautet
"Simulating Temperature Programmed Desorption of Water on Hydrated Gamma-Alumina from First-Principles Calculations"
Abstract; full text via subscription

New Journal of Chemistry 2006, 30 (11), 1669-1674.
C. Genre, G. S. Matouzenko, E. Jeanneau, D. Luneau
"A Spin-Crossover Iron(Ii) Coordination Polymer with the 8-Aminoquinoline Ligand: Synthesis, Crystal Structure and Magnetic Properties of Fe(Aqin)(2)(4,4 '-Bpy) (Clo4)(2) Center Dot 2etoh (Aqin=8-Aminoquinoline, 4,4 '-Bpy=4,4 '-Bipyridyl)"
Abstract; full text via subscription

Dalton Transactions 2006, (43), 5141-5148.
L. Lisnard, A. Dolbecq, P. Mialane, J. Marrot, E. Riviere, S. A. Borshch, S. Petit, V. Robert, C. Duboc, T. McCormac, F. Secheresse
"Synthesis and Characterizations of Cyclic Octanuclear Mixed-Valence Vanadium(Iv, V) Clusters with Polyoxometalate Counterions"
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Angewandte Chemie-International Edition 2006, 45 (39), 6537-6540.
D. Loffreda
"Structural Identification of Conjugated Molecules on Metal Surfaces by Means of Soft Vibrations"
Abstract; full text via subscription

Annual Review of Physical Chemistry 2006, 57, 625-661.
R. Schinke, S. Y. Grebenshchikov, M. V. Ivanov, P. Fleurat-Lessard
"Dynamical Studies of the Ozone Isotope Effect: A Status Report"
Abstract; full text via subscription