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Total result(s) found: 13
  • Tethering Metal Ions to Photocatalyst Particulate Surfaces by Bifunctional Molecular Linkers for Efficient Hydrogen Evolution
    W. Yu, T. Isimjan, S. Del Gobbo, D.H. Anjum, S. Abdel-Azeim, L. Cavallo, A.T. Garcia-Esparza, K. Domen, W. Xu, K. Takanabe
    Chemsuschem 7, 2575, (2014)
Keywords:
Ethanedithiol, Hydrogen, Nickel, Photocatalysis, Sulfur
  • Deconstructing Selectivity in the Gold-Promoted Cyclization of Alkynyl Benzothioamides to Six-Membered Mesoionic Carbene or Acyclic Carbene Complexes
    S.V.C. Vummaleti, L. Falivene, A. Poater, L. Cavallo
    ACS Catalysis 4, 1287, (2014)
Keywords:
Ab initio molecular dynamics, Density functional theory, Gold catalysis, Mesoionic carbene, Thermodynamic and kinetic control
  • Cationic Bis-N-Heterocyclic Carbene (NHC) Ruthenium Complex: Structure and Application as Latent Catalyst in Olefin Metathesis
    M. Rouen, P. Queval, L. Falivene, J. Allard, L. Toupet, C. Crevisy, F. Caijo, O. Basle, L. Cavallo, M. Mauduit
    Chem. Eur. J. 20, 13716, (2014)
Keywords:
Carbenes, Cations, Metathesis, Olefination, Ruthenium
  • Mechanism of n-Butane Hydrogenolysis Promoted by Ta-Hydrides Supported on Silica
    F.A. Pasha, L. Cavallo, J.-M. Basset
    ACS Catalysis 4, 1868, (2014)
Keywords:
Alkanes, Density functional theory, Hydrogenolysis, Silica, Surface organometallic chemistry, Tantalum
  • Quantifying the Impact of Relativity and of Dispersion Interactions on the Activation of Molecular Oxygen Promoted by Noble Metal Nanoparticles
    M.B. Kanoun, L. Cavallo
    J. Phys. Chem. C 118, 13707, (2014)
Keywords:
Relativity, Molecular Oxygen , Noble Metal Nanoparticles
  • Tuning the Properties of Visible-light-responsive Tantalum (oxy)nitride Photocatalysts by Non-Stoichiometric Compositions: a First-Principles Viewpoint
    M. Harb, P. Sautet, E. Nurlael, P. Raybaud, L. Cavallo, K. Domen, J.-M. Basset, K. Takanabe
    PCCP 16, 20548, (2014)
Keywords:
Visible-light-responsive Tantalum, Photocatalysts, Non-Stoichiometric Compositions
  • Major Difference in Visible-Light Photocatalytic Features between Perfect and Self-Defective Ta3N5 Materials: A Screened Coulomb Hybrid DFT Investigation
    M. Harb, L. Cavallo, J.-M. Basset
    J. Phys. Chem. C 118, 20784, (2014)
Keywords:
Aggregates, Calculations, Carrier mobility, Crystal structure, Density functional theory, Energy gap, Hybrid materials, Optical properties, Perturbation techniques, Redox reactions
  • Dinuclear Ru-Aqua Complexes for Selective Epoxidation Catalysis Based on Supramolecular Substrate Orientation Effects
    C. Di Giovanni, A. Poater, J. Benet-Buchholz, L. Cavallo, M. Sola, A. Llobet
    Chem. Eur. J. 20, 3898, (2014)
Keywords:
Density functional calculations, Electrochemistry, Epoxidation, Ruthenium, Supramolecular redox catalysis
  • Dynamics of the NbCl5-Catalyzed Cycloaddition of Propylene Oxide and CO2: Assessing the Dual Role of the Nucleophilic Co-Catalysts
    V. D'Elia, A.A. Ghani, A. Monassier, J. Sofack-Kreutzer, J.D.A. Pelletier, M. Drees, S.V.C. Vummaleti, A. Poater, L. Cavallo, M. Cokoja, J.-M. Basset, F.E. Kuehn
    Chem. Eur. J. 20, 11870, (2014)
Keywords:
Catalysis, Niobium, Propylene carbonate, Reaction mechanisms
  • Investigating Phthalate and 1,3-Diether Coverage and Dynamics on the (104) and (110) Surfaces of MgCl2-Supported Ziegler-Natta Catalysts
    R. Credendino, D. Liguori, G. Morini, L. Cavallo
    J. Phys. Chem. C 118, 8050, (2014)
Keywords:
Complete coverages, Coordination properties, Dimethyl phthalate, Donor molecules, Migration pathway, Steric repulsions, Surface coverages, Ziegler-Natta catalysts
  • Higher Order Structural Effects Stabilizing the Reverse Watson-Crick Guanine-Cytosine Base Pair in Functional RNAs
    M. Chawla, S. Abdel-Azeim, R. Oliva, L. Cavallo
    Nucleic Acids Res. 42, 714, (2014)
Keywords:
Base Pairing, Computational Biology, Cytosine, Guanine, Hydrogen Bonding, Models, Molecular, Nucleic Acid Conformation, Nucleotide Motifs, Quantum Theory, Riboswitch, RNA, Water
  • Inverting the Diastereoselectivity of the Mukaiyama-Michael Addition with Graphite-Based Catalysts
    M.R. Acocella, M. Mauro, L. Falivene, L. Cavallo, G. Guerra
    ACS Catalysis 4, 492, (2014)
Keywords:
Carbocatalysis, Graphite-based catalysts, Inversion of diastereoselectivity, Mukaiyama-Michael addition, Solvent-free
  • MDcons: Intermolecular Contact Maps as a Tool to Analyze the Interface of Protein Complexes From Molecular Dynamics Trajectories
    S. Abdel-Azeim, E. Chermak, A. Vangone, R. Oliva, L. Cavallo
    BMC Bioinformatics 15, (2014)
Keywords:
Animals, Computational Biology, Databases, Protein, Humans, Molecular Conformation, Molecular Dynamics Simulation, Protein Binding, Proteins, User-Computer Interface