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2014

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  2. Publications
Tethering Metal Ions to Photocatalyst Particulate Surfaces by Bifunctional Molecular Linkers for Efficient Hydrogen Evolution
Year: 2014 ISSN:18645631 DOI:https://doi.org/10.1002/cssc.201402297
Authors: 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.
  • Ethanedithiol
  • Hydrogen
  • Nickel
  • Photocatalysis
  • Sulfur
Deconstructing Selectivity in the Gold-Promoted Cyclization of Alkynyl Benzothioamides to Six-Membered Mesoionic Carbene or Acyclic Carbene Complexes
Year: 2014 ISSN:21555435 DOI:10.1021/cs5001575
Authors: S.V.C. Vummaleti, L. Falivene, A. Poater, L. Cavallo
ACS Catal.
  • 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
Year: 2014 ISSN:09476539
Authors: M. Rouen, P. Queval, L. Falivene, J. Allard, L. Toupet, C. Crevisy, F. Caijo, O. Basle, L. Cavallo, M. Mauduit
  • Carbenes
  • Cations
  • Metathesis
  • Olefination
  • Ruthenium
Mechanism of n-Butane Hydrogenolysis Promoted by Ta-Hydrides Supported on Silica
Year: 2014 ISSN:21555435 DOI:DOI: 10.1021/cs5001703
Authors: F.A. Pasha, L. Cavallo, J.-M. Basset
ACS Catalysis.
  • 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
Year: 2014 DOI:DOI: 10.1021/jp503853f
Authors: M.B. Kanoun, L. Cavallo
J. Phys. Chem. C
  • 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
Year: 2014 ISSN:14639076 DOI:DOI: 10.1039/c4cp03594a
Authors: M. Harb, P. Sautet, E. Nurlael, P. Raybaud, L. Cavallo, K. Domen, J.-M. Basset, K. Takanabe
Phys. Chem. Chem. Phys.
  • 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
Year: 2014 ISSN:19327447 DOI:https://doi.org/10.1021/jp506066p
Authors: M. Harb, L. Cavallo, J.-M. Basset
J. Phys. Chem. C
  • 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
Year: 2014 ISSN:09476539 DOI:DOI: 10.1002/chem.201304699
Authors: C. Di Giovanni, A. Poater, J. Benet-Buchholz, L. Cavallo, M. Sola, A. Llobet
Chemistry A European Journal.
  • 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
Year: 2014 ISSN:09476539 DOI:DOI: 10.1002/chem.201400324
Authors: 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.
  • 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
Year: 2014 ISSN:19327447 DOI:DOI: 10.1021/jp501390e
Authors: R. Credendino, D. Liguori, G. Morini, L. Cavallo
J. Phys. Chem. C
  • 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
Year: 2014 ISSN:03051048 DOI:https://doi.org/10.1093/nar/gkt800
Authors: M. Chawla, S. Abdel-Azeim, R. Oliva, L. Cavallo
Nucleic Acids Research,
  • 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
Year: 2014 ISSN:21555435 DOI:DOI: 10.1021/cs401053t
Authors: M.R. Acocella, M. Mauro, L. Falivene, L. Cavallo, G. Guerra
ACS Catalysis.
  • 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
Year: 2014 ISSN:14712105
Authors: S. Abdel-Azeim, E. Chermak, A. Vangone, R. Oliva, L. Cavallo
  • Animals
  • Computational Biology
  • Databases
  • Protein
  • Humans
  • Molecular Conformation
  • Molecular Dynamics Simulation
  • Protein Binding
  • Proteins
  • User-Computer Interface
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