about
Structure, properties and reactivity of polyoxometalates: a theoretical perspective.Polyoxopalladates encapsulating yttrium and lanthanide ions, [X(III)Pd(II)12(AsPh)8O32]5- (X=Y, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu).Lewis base behavior of bridging nitrido ligands of titanium polynuclear complexes.Unraveling the origin of regioselectivity in rhodium diphosphine catalyzed hydroformylation. A DFT QM/MM study.Cobalt polyoxometalates as heterogeneous water oxidation catalysts.Nature of Zr-monosubstituted monomeric and dimeric polyoxometalates in water solution at different pH conditions: static density functional theory calculations and dynamic simulations.Size and charge effect of guest cations in the formation of polyoxopalladates: a theoretical and experimental study.Real-time molecular scale observation of crystal formation.Assembly Mechanism of Zr-Containing and Other TM-Containing Polyoxometalates.Construction of titanasiloxanes by incorporation of silanols to the metal oxide model [(Ti(eta 5-C5Me5)(mu-O))3(mu3-CR)]: DFT elucidation of the reaction mechanism.Arene C(sp(2))-H Metalation at Ni(II) Modeled with a Reactive PONCPh Ligand.Alkene Epoxidation Catalyzed by Ti-Containing Polyoxometalates: Unprecedented β-Oxygen Transfer Mechanism.Mechanism of thioether oxidation over di- and tetrameric ti centres: kinetic and DFT studies based on model Ti-containing polyoxometalates.Carbon-nitrogen bond construction and carbon-oxygen double bond cleavage on a molecular titanium oxonitride: a combined experimental and computational study.Origin of stereoinduction by chiral aminophosphane phosphinite ligands in enantioselective catalysis: asymmetric hydroformylation.The rate-determining step in the rhodium-xantphos-catalysed hydroformylation of 1-octene.Polyoxometalate electrocatalysts based on earth-abundant metals for efficient water oxidation in acidic media.Quantitative Structure-Activity Relationships for the Nucleophilicity of Trivalent Boron Compounds.Correction: Unsymmetrical 1,1-diborated multisubstituted sp(3)-carbons formed via a metal-free concerted-asynchronous mechanism.Alkaline earth guests in polyoxopalladate chemistry: from nanocube to nanostar via an open-shell structure.Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations.Aerobic carbon-carbon bond cleavage of alkenes to aldehydes catalyzed by first-row transition-metal-substituted polyoxometalates in the presence of nitrogen dioxide.Discrete Silver(I)-Palladium(II)-Oxo Nanoclusters, {Ag4 Pd13 } and {Ag5 Pd15 }, and the Role of Metal-Metal Bonding Induced by Cation Confinement.Self-Consistency versus “Best-Fit” Approaches in Understanding the Structure of Metal Nitrosyl ComplexesThe reaction of the unsaturated rhenium fragment {Re(η5-C5Me5)(CO)2} with 1,4-difluorobenzene. Thermal intramolecular conversion of a rhenium (difluorophenyl)(hydride) to Re(η2-C6H4F2) and a [1,4]-metallotropic shiftPolyoxopalladates Encapsulating 8-Coordinated Metal Ions, [MO8PdII12L8]n− (M = Sc3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, Lu3+; L = PhAsO32–, PhPO32–, SeO32–)Ammonia Activation by μ3-Alkylidyne Fragments Supported on a Titanium Molecular Oxide ModelDiscovering the chemical reactivity of the molecular oxonitride [{Ti(η5-C5Me5)(μ-O)}3(μ3-N)]Influence of the Nature of the Ligand on Dirhodium(II) Carbene Species: A Theoretical AnalysisHow Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V18O42]q− (q = 3, 5, 7, 11, and 13)Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica-Supported CatalystRelevance of Protons in Heterolytic Activation of H2O2 over Nb(V): Insights from Model Studies on Nb-Substituted PolyoxometalatesUnderstanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ-Keggin PolyoxotungstatePhotoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)–Polyoxometalate Hybrid CompoundA fast metal–metal bonded water oxidation catalystRedox-Active Behavior of the [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] MetalloligandAlkene oxidation by Ti-containing polyoxometalates. Unambiguous characterization of the role of the protonation stateCurrent trends in the computational modelling of polyoxometalatesTheoretical characterization of a Ru N-Heterocyclic Carbene derivative of a polyoxometalate. Enhanced π-interaction in oxide supported TM-organic linkagesEpoxidation of Alkenes with H2O2 Catalyzed by Dititanium-Containing 19-Tungstodiarsenate(III): Experimental and Theoretical Studies
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Jorge J. Carbó
@ast
Jorge J. Carbó
@en
Jorge J. Carbó
@es
Jorge J. Carbó
@nl
Jorge J. Carbó
@sl
type
label
Jorge J. Carbó
@ast
Jorge J. Carbó
@en
Jorge J. Carbó
@es
Jorge J. Carbó
@nl
Jorge J. Carbó
@sl
prefLabel
Jorge J. Carbó
@ast
Jorge J. Carbó
@en
Jorge J. Carbó
@es
Jorge J. Carbó
@nl
Jorge J. Carbó
@sl
P108
P106
P1153
7003326348
P21
P31
P496
0000-0002-3945-6721