Ab initio and DFT modelling of complex materials: towards the understanding of electronic and magnetic properties of polyoxometalates.
about
Modular molecules: site-selective metal substitution, photoreduction, and chirality in polyoxometalate hybrids.Reactive Zr(IV) and Hf(IV) butterfly peroxides on polyoxometalate surfaces: bridging the gap between homogeneous and heterogeneous catalysis.Lanthanide polyoxocationic complexes: experimental and theoretical stability studies and Lewis acid catalysis.Photoresponsive Nanosheets of Polyoxometalates Formed by Controlled Self-Assembly Pathways.Structure, properties and reactivity of polyoxometalates: a theoretical perspective.Semimetal-functionalised polyoxovanadates.Towards [NiFe]-hydrogenase biomimetic models that couple H2 binding with functionally relevant intramolecular electron transfers: a quantum chemical study.Heterometallic 3d-4f polyoxometalates: still an incipient field.CCSD(T) calculations of confined systems: in-crystal polarizabilities of F⁻, Cl⁻, O²⁻, and S²⁻.Mechanistic Investigation into Olefin Epoxidation with H2O2 Catalyzed by Aqua-Coordinated Sandwich-Type Polyoxometalates: Role of the Noble Metal and Active Oxygen Position.Towards polyoxometalate-cluster-based nano-electronics.On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60.Theoretical description of the magnetic properties of μ3-hydroxo bridged trinuclear copper(II) complexes.Polyoxometalate {W18O56XO6} clusters with embedded redox-active main-group templates as localized inner-cluster radicals.Convenient syntheses and structural characterizations of mono-substituted alkylimido hexamolybdates: [Mo6O18(NR)]2- (R = Me, Et, n-Pr, i-Pr, n-Bu, t-Bu, Cy, Hex, Ode).Oxygenation by ruthenium monosubstituted polyoxotungstates in aqueous solution: experimental and computational dissection of a Ru(III)-Ru(V) catalytic cycle.Experimental and Theoretical Investigation of the Light-Driven Hydrogen Evolution by Polyoxometalate-Photosensitizer Dyads.Dawson-Type Polyoxomolybdate Anions (P2 Mo18 O626- ) Captured by Ionic Liquid on Graphene Oxide as High-Capacity Anode Material for Lithium-Ion Batteries.Electric field controllable magnetic coupling of localized spins mediated by itinerant electrons: a toy model.Two mixed-addenda Nb/W polyoxometalate-based hybrid compounds containing multicopper units: synthesis, structures, and electrochemical and magnetic properties.Theoretical studies on POM-based organic-inorganic hybrids containing double D-A1-π-A2 chains for high-performance p-type, dye-sensitized solar cells (DSSCs).Impact of ambient gases on the mechanism of [Cs8Nb6O19]-promoted nerve-agent decomposition.Programming the assembly of carboxylic acid-functionalised hybrid polyoxometalatesExploring the rotational isomerism in non-classical Wells–Dawson anions {W18X}: a combined theoretical and mass spectrometry studyConnecting theory with experiment to understand the initial nucleation steps of heteropolyoxometalate clustersHow Counterions Affect the Solution Structure of Polyoxoaurates: Insights from UV/Vis Spectral Simulations and Electrospray Mass SpectrometryThe synergistic behavior of polyoxometalates and metal nanoparticles: from synthetic approaches to functional nanohybrid materialsA Supramolecular Catalyst Self-Assembled From Polyoxometalates and Cationic Pillar[5]arenes for the Room Temperature Oxidation of Aldehydes
P2860
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P2860
Ab initio and DFT modelling of complex materials: towards the understanding of electronic and magnetic properties of polyoxometalates.
description
2003 nî lūn-bûn
@nan
2003 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2003 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
name
Ab initio and DFT modelling of ...... roperties of polyoxometalates.
@ast
Ab initio and DFT modelling of ...... roperties of polyoxometalates.
@en
type
label
Ab initio and DFT modelling of ...... roperties of polyoxometalates.
@ast
Ab initio and DFT modelling of ...... roperties of polyoxometalates.
@en
prefLabel
Ab initio and DFT modelling of ...... roperties of polyoxometalates.
@ast
Ab initio and DFT modelling of ...... roperties of polyoxometalates.
@en
P2860
P356
P1476
Ab initio and DFT modelling of ...... roperties of polyoxometalates.
@en
P2093
Xavier López
P2860
P304
P356
10.1039/B109928K
P577
2003-09-01T00:00:00Z