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Total result(s) found: 33
  • Robust Cross-Linked Stereocomplexes and C-60 Inclusion Complexes of Vinyl-Functionalized Stereoregular Polymers Derived from Chemo/Stereoselective Coordination Polymerization
    Vidal, F.; Falivene, L.; Caporaso, L.; Cavallo, L.; Chen, E. Y. X.
    J. Am. Chem. Soc. 2016, 138, 9533-9547.
Keywords:
polar monomers, polymerization, metallocenes, DFT
  • Structural and energetic characterization of the emissive RNA alphabet based on the isothiazolo 4,3-d pyrimidine heterocycle core
    Chawla, M.; Poater, A.; Oliva, R.; Cavallo, L.

    PCCP
    2016, 18, 18045.
Keywords:
nucleic acids, emissive basis, DFT
  • SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps
    Falivene, L.; Credendino, R.; Poater, A.; Petta, A.; Serra, L.; Oliva, R.; Scarano, V.; Cavallo, L.
    Organometallics 2016, 35, 2286.
Keywords:
catalytic pocket, steric descriptor, buried volume
  • Cu-Sn Bimetallic Catalyst for Selective Aqueous Electroreduction of CO2 to CO
    Sarfraz, S.; Garcia-Esparza, A. T.; Jedidi, A.; Cavallo, L.; Takanabe, K.
    ACS Catalysis
    2016, 6, 2842.
Keywords:
CO2 reduction, Electrochemistry, DFT
  • Structural Stability, Acidity and Halide Selectivity of the Fluoride Riboswitch Recognition Site
    M. Chawla, R.Credendino, A. Poater, R. Oliva, L. Cavallо
    J. Am. Chem. Soc., 137 (1), pp 299–306, (2015)
Keywords:
Fluoride riboswitch recognition site
  • Highly selective Cu-In bimetallic electrocatalyst for the electrochemical reduction of aqueous CO2 to CO
    S. Rasul, H.A. Dalaver, A. Jedidi, Y. Minenkov, L. Cavallo, K. Takanabe
    Angewandte Chemie Int. Ed., Volume 54, Issue 7, pp 2146–2150, (2015)
Keywords:
Carbon dioxide fixation, Cu-In alloy, Electrocatalysis, Electrochemistry, Reaction mechanisms
  • What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the П-accepting abilities of N-heterocyclic carbenes?
    S.V.C. Vummaleti, D.J. Nelson, P. Poater, A. Gómez-Suárez, D.B. Cordes, A.M.Z. Slawin, S.P. Nolan, L. Cavallo
    Chem. Sci., DOI: 10.1039/C4SC03264K, (2015)
Keywords:
NMR spectroscopy, П-accepting abilities, N-heterocyclic carbenes
  • 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
  • Organocatalytic Conjugate-Addition Polymerization of Linear and Cyclic Acrylic Monomers by N-Heterocyclic Carbenes: Mechanisms of Chain Initiation, Propagation, and Termination
    Y. Zhang, M. Schmitt, L. Falivene, L. Caporaso, L. Cavallo, E.Y.X. Chen
    J. Am. Chem. Soc. 135, 17925, (2013)
Keywords:
Computational studies, Conjugate addition, High molecular weight, Initiator efficiency, Methyl methacrylates, N-heterocyclic carbenes, Polymerization activity, Turnover frequency
  • Using a Consensus Approach Based on the Conservation of Inter-Residue Contacts to Rank CAPRI Models
    A. Vangone, L. Cavallo, R. Oliva
    Proteins 81, 2210, (2013)
Keywords:
CAPRI, CONS-COCOMAPS, Consensus, CONSRANK, Docking models, Inter-molecular contacts, Protein-protein interactions, Ranking, Scoring
  • The Activation Mechanism of Ru-Indenylidene Complexes in Olefin Metathesis
    C.A. Urbina-Blanco, A. Poater, T. Lebl, S. Manzini, A.M.Z. Slawin, L. Cavallo, S.P. Nolan
    J. Am. Chem. Soc. 135, 7073, (2013)
Keywords:
Activation mechanisms, Carbon-carbon double bonds, Initiation mechanism, Olefin metathesis, Olefin metathesis reactions, Reaction mechanism, Single mechanisms, Spectator ligands
  • Concepts for Stereoselective Acrylate Insertion
    B. Neuwald, L. Caporaso, L. Cavallo, S. Mecking
    J. Am. Chem. Soc. 135, 1026, (2013)
Keywords:
Aryl substituents, DFT method, Free ligands, Insertion rates, Line shape analysis, Methyl acrylates, Molecular motions, Palladium complexes, Phosphorus atom, Stereo-selective, Stereocontrol, Steric bulk, Substitution patterns, Transition state
  • Understanding Tantalum-Catalyzed Ethylene Trimerization: When Things Go Wrong
    Y. Chen, R. Credendino, E. Callens, M. Atiqullah, M.A. Al-Harthi, L. Cavallo, J.-M. Basset
    ACS Catalysis 3, 1360, (2013)
Keywords:
Ethylene oligomerization, Ethylene polymerization, Heterogeneous catalysis, Surface organometallic chemistry, Tantalum catalysis
  • The Isolation of Pd{OC(O)H}(H)(NHC)(PR3) (NHC = N-Heterocyclic Carbene) and Its Role in Alkene and Alkyne Reductions Using Formic Acid
    J. Broggi, V. Jurcik, O. Songis, A. Poater, L. Cavallo, A.M.Z. Slawin, C.S.J. Cazin
    J. Am. Chem. Soc. 135, 4588, (2013)
Keywords:
Computational studies, Multiple bonds, N-heterocyclic carbenes, Palladium complexes, Tandem process, Tandem sequence
  • Enantioselective Polymerization of Epoxides Using Biaryl-Linked Bimetallic Cobalt Catalysts: A Mechanistic Study
    S.M. Ahmed, A. Poater, M.I. Childers, P.C.B. Widger, A.M. La Pointe, E.B. Lobkovsky, G.W. Coates, L. Cavallo
    J. Am. Chem. Soc. 135, 18901, (2013)
Keywords:
Absolute stereochemistry, Bimetallic catalysts, Carboxylate ligands, Catalytic system, Mechanistic studies, Stereo-selective, Structural feature, Structural information
  • Controlled Acrylate Insertion Regioselectivity in Diazaphospholidine-Sulfonato Palladium(II) Complexes
    P. Wucher, P. Roesle, L. Falivene, L. Cavallo, L. Caporaso, I. Goettker-Schnetmann, S. Mecking
    Organometallics 31, 8505, (2012)
Keywords:
Active catalyst, Bulky substituents, Cis isomers, DFT study, Ethylene polymerization, Insertion products, Linear polyethylene, Lutidine, Methyl acrylates, Norbornenes, P-tolyl, Palladium complexes, Transition state
  • Synthesis of 3-Fluoro-3-aryl Oxindoles: Direct Enantioselective a Arylation of Amides
    L. Wu, L. Falivene, E. Drinkel, S. Grant, A. Linden, L. Cavallo, R. Dorta
    Angew. Chem. Int. Ed. 51, 2870, (2012)
Keywords:
Asymmetric catalysis, N-heterocyclic carbenes, Oxindoles, Palladium, Synthetic methods
  • Mechanistic Features of Isomerizing Alkoxycarbonylation of Methyl Oleate
    P. Roesle, C.J. Duerr, H.M. Moeller, L. Cavallo, L. Caporaso, S. Mecking
    J. Am. Chem. Soc. 134, 17696, (2012)
Keywords:
1-forms, 1-octene, Alkoxycarbonylation, DFT study, Diesters, Ester carbonyl group, Hydride species, Isomer distributions, Mechanistic studies, Methanolysis, Methyl oleate, Reactive precursors, Terminal olefins, Triflates
  • Investigating Alkoxysilane Coverage and Dynamics on the (104) and (110) Surfaces of MgCl2-Supported Ziegler-Natta Catalysts
    R. Credendino, J.T.M. Pater, D. Liguori, G. Morini, L. Cavallo
    J. Phys. Chem. C 116, 22980, (2012)
Keywords:
Alkoxysilanes, Coordination properties, Donor molecules, Low energies, Migration pathway, Steric repulsions, Surface coverages, Ziegler-Natta catalysts
  • π-Face Donation from the Aromatic N-Substituent of N-Heterocyclic Carbene Ligands to Metal and Its Role in Catalysis
    R. Credendino, L. Falivene, L. Cavallo
    J. Am. Chem. Soc. 134, 8127, (2012)
Keywords:
Cross-couplings, D orbitals, Electron-deficient, Electron-donating, Energy decomposition, Model reactions, N-heterocyclic carbene ligands, NHC ligands, Olefin metathesis, Oxidation state, Oxidized state, Para position, Reaction pathways, Redox potentials
  • Stereoselectivity in Metallocene-Catalyzed Coordination Polymerization of Renewable Methylene Butyrolactones: From Stereo-random to Stereo-perfect Polymers
    X. Chen, L. Caporaso, L. Cavallo, E.Y.X. Chen
    J. Am. Chem. Soc. 134, 7278, (2012)
Keywords:
Butyrolactones, Catalyst structures, Computational studies, Coordination polymerization, Polymerization reaction, Stereo-regular polymer, Stereocontrol, Zirconocene catalyst