Current trends in the computational modelling of polyoxometalates

Polyoxometalates: Building Blocks for Functional Nanoscale Systems

(2010) De-Liang Long et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Photo-induced water oxidation with tetra-nuclear ruthenium sensitizer and catalyst: A unique 4 × 4 ruthenium interplay triggering high efficiency with low-energy visible light

(2010) Fausto Puntoriero et al.   CHEMICAL COMMUNICATIONS

Ruthenium polyoxometalate water splitting catalyst: very fast hole scavenging from photogenerated oxidants

(2010) Michele Orlandi et al.   CHEMICAL COMMUNICATIONS

Towards the Accurate Calculation of183W NMR Chemical Shifts in Polyoxometalates: The Relevance of the Structure

(2010) Laia Vilà-Nadal et al.   Chemistry-An Asian Journal

Epoxidation of Alkenes with Hydrogen Peroxide Catalyzed by Selenium-Containing Dinuclear Peroxotungstate and Kinetic, Spectroscopic, and Theoretical Investigation of the Mechanism

(2010) Keigo Kamata et al.   INORGANIC CHEMISTRY

Mechanistic Insights into Alkene Epoxidation with H2O2by Ti- and other TM-Containing Polyoxometalates: Role of the Metal Nature and Coordination Environment

(2010) Nadya S. Antonova et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient stereo- and regioselective hydroxylation of alkanes catalysed by a bulky polyoxometalate

(2010) Keigo Kamata et al.   Nature Chemistry

Ab initio study of the antiferromagnetic coupling in the wheel-shaped [Cu20Cl(OH)24(H2O)12(P8W48O184)]25– anion

(2010) Coen de Graaf et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nucleation Mechanisms of Molecular Oxides: A Study of the Assembly-Dissassembly of [W6O19]2−by Theory and Mass Spectrometry

(2009) Laia Vilà-Nadal et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Supramolecular Chemistry on a Cluster Surface: Fixation/Complexation of Potassium and Ammonium Ions with Crown-Ether-Like Rings

(2009) Achim Müller et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules

(2009) Pere Miró et al.   CANADIAN JOURNAL OF CHEMISTRY

Gated and Differently Functionalized (New) Porous Capsules Direct Encapsulates' Structures: Higher and Lower Density Water

(2009) Tamoghna Mitra et al.   CHEMISTRY-A EUROPEAN JOURNAL

NMR Chemical Shifts of Metal Centres in Polyoxometalates: Relativistic DFT Predictions

(2009) Nina Vankova et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Mechanism of the Divanadium-Substituted Polyoxotungstate [γ-1,2-H2SiV2W10O40]4−Catalyzed Olefin Epoxidation by H2O2: A Computational Study

(2009) Aleksey E. Kuznetsov et al.   INORGANIC CHEMISTRY

Water Oxidation at a Tetraruthenate Core Stabilized by Polyoxometalate Ligands: Experimental and Computational Evidence To Trace the Competent Intermediates

(2009) Andrea Sartorel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural, Physicochemical, and Reactivity Properties of an All-Inorganic, Highly Active Tetraruthenium Homogeneous Catalyst for Water Oxidation

(2009) Yurii V. Geletii et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen-Bond-Assisted Epoxidation of Homoallylic and Allylic Alcohols with Hydrogen Peroxide Catalyzed by Selenium-Containing Dinuclear Peroxotungstate

(2009) Keigo Kamata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio study of the singlet-triplet splitting in reduced polyoxometalates

(2009) Coen de Graaf et al.   THEORETICAL CHEMISTRY ACCOUNTS

Hydration of Hydrogentungstate Anions at Different pH Conditions: A Car−Parrinello Molecular Dynamics Study

(2008) Antonio Rodríguez-Fortea et al.   INORGANIC CHEMISTRY

Keggin Polyoxoanions in Aqueous Solution: Ion Pairing and Its Effect on Dynamic Properties by Molecular Dynamics Simulations

(2008) Frédéric Leroy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Polyoxometalate Embedding of a Tetraruthenium(IV)-oxo-core by Template-Directed Metalation of [γ-SiW10O36]8−: A Totally Inorganic Oxygen-Evolving Catalyst

(2008) Andrea Sartorel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the Origin of Alternating Bond Distortions and the Emergence of Chirality in Polyoxometalate Anions

(2008) Likai Yan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mid-gap excitations in Anderson polyoxometalates

(2007) Susana Romo et al.   CHEMICAL PHYSICS LETTERS