2014

Tethering Metal Ions to Photocatalyst Particulate Surfaces by Bifunctional Molecular Linkers for Efficient Hydrogen Evolution

Year: 2014 ISSN:18645631

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

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

Authors: S.V.C. Vummaleti, L. Falivene, A. Poater, L. Cavallo

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

Authors: F.A. Pasha, L. Cavallo, J.-M. Basset

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

Authors: M.B. Kanoun, L. Cavallo

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

Authors: M. Harb, P. Sautet, E. Nurlael, P. Raybaud, L. Cavallo, K. Domen, J.-M. Basset, K. Takanabe

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

Authors: M. Harb, L. Cavallo, J.-M. Basset

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

Authors: C. Di Giovanni, A. Poater, J. Benet-Buchholz, L. Cavallo, M. Sola, A. Llobet

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

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

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

Authors: R. Credendino, D. Liguori, G. Morini, L. Cavallo

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

Authors: M. Chawla, S. Abdel-Azeim, R. Oliva, L. Cavallo

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

Authors: M.R. Acocella, M. Mauro, L. Falivene, L. Cavallo, G. Guerra

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

2014

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