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Jorge A. Fernandez et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Terminal gold-oxo complexes
Rui Cao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Phenylimido functionalization of α-[PW12O40]3-
Jeff C. Duhacek et al.
INORGANIC CHEMISTRY (2007)
The electronic structure of reduced phosphovanadomolybdates and the implications on their use in catalytic oxidation initiated by electron transfer
Hajime Hirao et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Theoretical studies on the geometry, vibrational frequencies and electronic properties of [X(OH)6Mo6O18]4-/3- (X = FeII/CoIII) Anderson-type anions
M. H. Alizadeh et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
Density functional theory and ab initio study of electronic and electrochemistry properties of the tetranuclear sandwich complex [FeIII4(H2O)2(PW9O34)2]6-
Susanna Romo et al.
INORGANIC CHEMISTRY (2007)
Inversed stability order in Keggin polyoxothiometalate isomers:: A DFT study of 12-electron reduced α, β, γ, δ, and ε [(MoO4)Mo12O12S12(OH)12]2- anions
Fu-Qiang Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Mechanism of [γ-H2SiV2W10O40]4--catalyzed epoxidation of alkenes with hydrogen peroxide
Yoshinao Nakagawa et al.
INORGANIC CHEMISTRY (2007)
A density functional study of geometry and electronic structures of [(SiO4)(MIII)2(OH)2W10O32]4-, M = Mo, Ru and Rh
David Quinonero et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2007)
A DFT study on the effect of metal, anion charge, heteroatom and structure upon the relative basicities of polyoxoanions
Jorge A. Fernandez et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2007)
Structural and electronic properties of hetero-transition-metal keggin anions:: A DFT study of α/β-[XW12O40]n- (X = CrVI, VV, TiIV, FeIII, CoIII, NiIII, CoII, and ZnII) relative stability
Fu-Qiang Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Host-guest adaptability within oxothiomolybdenum wheels: structures, studies in solution and DFT calculations
Jean-Francois Lemonnier et al.
DALTON TRANSACTIONS (2007)
Asymmetric tetraprotonation of gamma-[(SiO4)W10O32](8-) triggers a catalytic epoxidation reaction: Perspectives in the assignment of the active catalyst
Andrea Sartorel et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
Catalytic consequences of composition in polyoxometalate clusters with keggin structure
Josef Macht et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)
A DFT study on the electronic and redox properties of [PW11O39(ReN)]n-(n=3, 4, 5) and [PW11O39(OsN)]2-
Li-Kai Yan et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2006)
Characterization of manganese(V)-oxo polyoxometalate intermediates and their properties in oxygen-transfer reactions
Alex M. Khenkin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Density functional theory and Hartree-Fock studies:: Geometry, vibrational frequencies and electronic properties of Anderson-type heteropolyanion, [XM6O24]n- (X = TeVI, IVII and M = Mo, W) and [SbVW6O24]7-
M. H. Alizadeh et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2006)
A density functional theory study of the alkylation of isobutane with butene over phosphotungstic acid
Michael J. Janik et al.
JOURNAL OF CATALYSIS (2006)
Experimental and theoretical investigations of the sulfite-based polyoxometalate cluster redox series:: α- and β-[Mo18O54(SO3)2]4-15-16-
Carole Baffert et al.
CHEMISTRY-A EUROPEAN JOURNAL (2006)
Computational modeling of polyoxotungstates by relativistic DFT calculations of 183W NMR chemical shifts
Alessandro Bagno et al.
CHEMISTRY-A EUROPEAN JOURNAL (2006)
Rates of oxygen exchange between the [HxNb6O19](aq)8-x Lindqvist ion and aqueous solutions
Jay R. Black et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Catalysts for monooxygenations made from polyoxometalate: An iron(V)-oxo derivative of the Lindqvist anion
Etienne Derat et al.
INORGANIC CHEMISTRY (2006)
How do the different defect structures and element substitutions affect the nonlinear optical properties of lacunary Keggin polyoxometalates? A DFT study
Wei Guan et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2006)
Prediction of second-order optical nonlinearity of trisorganotin-substituted β-Keggin polyoxotungstate
Wei Guan et al.
INORGANIC CHEMISTRY (2006)
Ab initio and DFT study of the exchange coupling in the highly reduced polyoxoanion [PMo12O40(VO)2]5-
Antonio Rodriguez-Fortea et al.
CHEMICAL PHYSICS LETTERS (2006)
ZrIV-monosubstituted Keggin-type dimeric polyoxometalates:: Synthesis, characterization, catalysis of H2O2-based oxidations, and theoretical study
Oxana A. Kholdeeva et al.
INORGANIC CHEMISTRY (2006)
The true nature of the di-iron(III) γ-keggin structure in water:: Catalytic aerobic oxidation and chemistry of an unsymmetrical trimer
Bogdan Botar et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Structural evolution in polyoxometalates:: A DFT study of dimerization processes in Lindqvist and Keggin cluster anions
Xavier Lopez et al.
INORGANIC CHEMISTRY (2006)
A quantum chemical study of tertiary carbenium ions in acid catalyzed hydrocarbon conversions over phosphotungstic acid
Michael J. Janik et al.
CATALYSIS TODAY (2006)
Synthesis and characterization of octa- and hexanuclear polyoxomolybdate wheels:: Role of the inorganic template and of the counterion
Anne Dolbecq et al.
INORGANIC CHEMISTRY (2006)
Insights into the mechanism of selective olefin epoxidation catalyzed by [γ-(SiO4)W10O32H4]4-.: A computational study
Rajeev Prabhakar et al.
INORGANIC CHEMISTRY (2006)
Structure and stability of neutral polyoxometalate cages:: (Mo2O6)m (m=1-13)
Fu-Qiang Zhang et al.
JOURNAL OF MOLECULAR MODELING (2006)
Density functional study of protonation sites of α-Keggin isopolyanions
W Guan et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Observation and theoretical analysis of the sensitive coordination sites in the isopolyoxomolybdate cluster [Mo36O112(H2O)14]8-
De-Liang Long et al.
JOURNAL OF CLUSTER SCIENCE (2006)
Experimental and theoretical study of the regiospecific coordination of RuII and OsII fragments on the lacunary polyoxometalate [α-PW11O39]7-
Danielle Laurencin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Catalytic oxidation performance of the α-Keggin-type vanadium-substituted heteropolymolybdates:: A density functional theory study on [PVnMo12-nO40](3+n)- (n=0-3)
Jinyue Wang et al.
JOURNAL OF CATALYSIS (2006)
Synthesis, crystal structure and quantum study of organoammonium polyoxomolybdate with one-dimension chain containing face-shared molybdenum-oxygen octahedra
YG Chen et al.
INORGANICA CHIMICA ACTA (2006)
Density functional study of the roles of chemical composition of di-transition-metal-substituted γ-Keggin polyoxometalate anions
Y Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
A quantum chemical study of the decomposition of Keggin-structured heteropolyacids
MJ Janik et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
The role of the central atom in structure and reactivity of polyoxometalates with adjacent d-electron metal sites.: Computational and experimental studies of γ-[(Xn+ O4)RuIII 2(OH)2(MFM)10O32](8-n)- for MFM = Mo and W, and X= AlIII, SiIV, PV, and SVI
D Quiñonero et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Redox properties of polyoxometalates: new insights on the anion charge effect
X Lopez et al.
DALTON TRANSACTIONS (2006)
Polyoxometalate catalysts: Toward the development of green H2O2-based epoxidation systems
N Mizuno et al.
CHEMICAL RECORD (2006)
The high-valent iron-oxo species of polyoxometalate, if it can be made, will be a highly potent catalyst for C-H hydroxylation and double-bond epoxidation
D Kumar et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Density functional theory study on the first hyperpolarizabilities of organoimido derivatives of hexamolybdates
LK Yan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
On the α/β-[AlW12O40]5- stability:: Revisited
FQ Zhang et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)
Insight into the structure and intrinsic stability of the Keggin and Wells-Dawson neutral cages
FQ Zhang et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2005)
A palladium-oxo complex. Stabilization of this proposed catalytic intermediate by an encapsulating polytungstate ligand
TM Anderson et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
The relationship between adsorption and solid acidity of heteropolyacids
MJ Janik et al.
CATALYSIS TODAY (2005)
Asymmetric terminal ligation on substituted sites in a disorder-free Keggin anion, [β-SiFe2W10O36(OH)2(H2O)Cl]5-
B Botar et al.
DALTON TRANSACTIONS (2005)
Synthesis, structural characterization, and molecular modeling of dodecaniobate Keggin chain materials
F Bonhomme et al.
INORGANIC CHEMISTRY (2005)
Polyoxometalates in solution:: Molecular dynamics simulations on the α-PW12O403- keggin anion in aqueous media
X López et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Electronic properties and stability of dititaniumIV substituted α-keggin polyoxotungstate with heteroatom phosphorus by DFT
W Guan et al.
INORGANIC CHEMISTRY (2005)
Highly reduced polyoxometalates: Ab initio and DFT study of [PMo8V4O40(VO)(4)](5-)
X Lopez et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Reactions of a {Mo-16}-type polyoxometalate cluster with electrophiles: a synthetic, theoretical and magnetic investigation
DL Long et al.
DALTON TRANSACTIONS (2005)
Polyoxovanadometalate-catalyzed selective epoxidation of alkenes with hydrogen peroxide
Y Nakagawa et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Covalent immobilization of a TiW5 polyoxometalate on derivatized silicon surfaces
RJ Errington et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Actinyl peroxide nanospheres
PC Burns et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Vicinal tungsten-tungsten coupling constants in polyoxotungstates: DFT calculations challenge an empirical rule
A Bagno et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
A new octamolybdate:: observation of the θ-isomer in [Fe(tpyprZ)2]2[Mo8O26]•.3.7H2O (tpyprz = tetra-2-pyridylpyrazine)
DG Allis et al.
POLYHEDRON (2004)
First isolated active titanium peroxo complex:: Characterization and theoretical study
OA Kholdeeva et al.
INORGANIC CHEMISTRY (2004)
Comparison of polyoxo and polyoxothiometallate rings: a theoretical approach
H Jamet et al.
NEW JOURNAL OF CHEMISTRY (2004)
Vibrational spectroscopy of a Keggin polyoxometalate on metal electrode surfaces
CM Teague et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Crystal and electronic structure of a protonated imidazole diphosphopentamolybdenum(VI) polyoxometalate:: (C4H7N2)4[HP2No5O23]•H3O-4.5H2O
SM Yue et al.
JOURNAL OF COORDINATION CHEMISTRY (2004)
Are the solvent effects critical in the modeling of polyoxoanions?
X López et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Reaction to why do we teach equilibrium calculations?
DL Lewis
JOURNAL OF CHEMICAL EDUCATION (2004)
A first principles analysis of the location and affinity of protons in the secondary structure of phosphotungstic acid
MJ Janik et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
A late-transition metal oxo complex:: K7Na9[O=PtIV(H2O)L2]. L = [PW9O34]9-
TM Anderson et al.
SCIENCE (2004)
Atomic and electronic structures of hydrated polymolybdates by first principles calculations
A Togo et al.
MATERIALS TRANSACTIONS (2004)
Computational modeling of di-transition-metal-substituted γ-Keggin polyoxometalate anions.: Structural refinement of the protonated divacant lacunary silicodecatungstate
DG Musaev et al.
INORGANIC CHEMISTRY (2004)
Why does disubstituted hexamolybdate with arylimido prefer to form an orthogonal derivative? Analysis of stability, bonding character, and electronic properties on molybdate derivatives by density functional theory (DFT) study
LK Yan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Computational study of the vibrational spectra of α- and β-Keggin polyoxometalates
AJ Bridgeman
CHEMISTRY-A EUROPEAN JOURNAL (2004)
The cluster ion [Pt12O8(SO4)(12)](4-)
M Pley et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
Computer-generated high-valent iron-oxo and manganese-oxo species with polyoxometalate ligands: How do they compare with the iron-oxo active species of heme enzymes?
SP de Visser et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
DFT study on the five isomers of PW12O403-:: Relative stabilization upon reduction
X López et al.
INORGANIC CHEMISTRY (2004)
Theoretical studies on the electronic and spectroscopic properties of Keggin-structure polyoxometalates α/β-[XM12O40]n- (X = Si, P; M = Mo, W)
YR Guo et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004)
Synthesis, structure, and molecular modeling of a titanoniobate isopolyanion
M Nyman et al.
JOURNAL OF SOLID STATE CHEMISTRY (2003)
Metastable states associated with a change in the metal-metal bonding network of (MoV)6 polyoxoanions:: a DFT study of [(Mo2VO4)3(μ6-CO3)(μ-CO3)3(μ-OH)3]5-
MM Rohmer et al.
DALTON TRANSACTIONS (2003)
Ab initio and DFT modelling of complex materials:: towards the understanding of electronic and magnetic properties of polyoxometalates
JM Poblet et al.
CHEMICAL SOCIETY REVIEWS (2003)
Unraveling water structure inside and between nanocapsules
M Henry
JOURNAL OF CLUSTER SCIENCE (2003)
A comparative investigation of structure and bonding in Mo and W[TeM6O24]6- and [PM12O40]3- heteropolyanions
AJ Bridgeman et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Computational analysis of Mo and W oxoanions through bond order and bonding energy approaches
AJ Bridgeman et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Efficient epoxidation of olefins with ≥ 99% selectivity and use of hydrogen peroxide
K Kamata et al.
SCIENCE (2003)
Relative stability in α- and β-Wells-Dawson heteropolyanions:: A DFT study of [P2M18O62]n- (M = W and Mo) and [P2W15V3O62]n-
X López et al.
INORGANIC CHEMISTRY (2003)
Relativistic DFT calculations of polyoxotungstate 183W NMR spectra:: Insight into their solution structure
A Bagno et al.
CHEMPHYSCHEM (2003)
A theoretical-experimental study of Wells-Dawson acid - An explanation of their catalytic activity
JE Sambeth et al.
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL (2003)
Structure of a cavity-encapsulated nanodrop of water
AA Muller et al.
INORGANIC CHEMISTRY COMMUNICATIONS (2003)
Towards an understanding of the bonding in polyoxometalates through bond order and bond energy analysis
AJ Bridgeman et al.
FARADAY DISCUSSIONS (2003)
The electronic structure and stability of the isomers of octamolybdate
AJ Bridgeman
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Electronic properties of polyoxometalates:: Electron and proton affinity of mixed-addenda Keggin and Wells-Dawson anions
X López et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Bonding in [W4O16]8- isopolyanions
AJ Bridgeman et al.
POLYHEDRON (2002)
Structure and properties of the dendron-encapsulated polyoxometalate (C52H60NO12)12[(Mn(H2O))3(SbW9O33)2], a first generation dendrizyme
D Volkmer et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Structural versatility in polyoxometalates and in some linear trimetallic complexes:: An electronic interpretation
MM Rohmer et al.
JOURNAL OF CLUSTER SCIENCE (2002)
Quantitative modelization of hydrogen-bonding in polyoxometalate chemistry
M Henry
JOURNAL OF CLUSTER SCIENCE (2002)
Location of protons in anhydrous Keggin heteropolyacids H3PMo12O40 and H3PW12O40 by 1H{31P}/31P{1H} REDOR NMR and DFT quantum chemical calculations
S Ganapathy et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Electronic structure of the α and β isomers of [Mo8O26]4-
AJ Bridgeman et al.
INORGANIC CHEMISTRY (2002)
Structure and bonding in [W10O32]n- isopolyanions
AJ Bridgeman et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Density functional study of the vibrational frequencies of Lindqvist polyanions
AJ Bridgeman et al.
CHEMICAL PHYSICS (2002)
Structure and bonding in [M6O19]n- isopolyanions
AJ Bridgeman et al.
INORGANIC CHEMISTRY (2002)
Electrochemical response of α-H4SiW12O40 on Ag and Au electrodes
L Lee et al.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2002)
Toward a qualitative understanding of the initial electron transfer site in Dawson-type heteropolyanions
B Keita et al.
NEW JOURNAL OF CHEMISTRY (2002)
Electronic structure of Mo and W [M7O24](6-) isopolyanions
AJ Bridgeman et al.
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS (2002)
Electronic structures, (d-p)pi conjugation effects, and spectroscopic properties of polyoxometalates: M6O192- (M = Cr, Mo, W)
J Li
JOURNAL OF CLUSTER SCIENCE (2002)
Giant metal-oxide-based spheres and their topology:: from pentagonal building blocks to keplerates and unusual spin systems
A Müller et al.
COORDINATION CHEMISTRY REVIEWS (2001)
Electronic properties of polyoxometalates:: A DFT study of α/β-[XM12O40]n- relative stability (M = W, Mo and X a main group element)
X López et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Adsorption configuration and local ordering of silicotungstate anions on Ag(100) electrode surfaces
L Lee et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Electronic and magnetic properties of α-keggin anions:: A DFT study of [XM12O40]n- (M = W, Mo; X = AlIII, SiIV,PV, FeIII, CoII, CoIII) and [SiM11VO40]m- (M = Mo and W)
JM Maestre et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Effect of iron counter-ions on the reducibility of the Keggin type molybdophosphoric heteropolyacid Part II. A theoretical study
SA Borshch et al.
APPLIED CATALYSIS A-GENERAL (2000)
Ammonia adsorption on Keggin-type heteropolyacid catalysts explored by density functional quantum chemistry calculations
BB Bardin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)
Interactions between solvent molecules and the reduced or unreduced forms of silico-molybdic acid studied by ESR and NMR spectroscopies and molecular modelling
B Török et al.
INORGANICA CHIMICA ACTA (2000)
Effective core potential DFT calculations of nuclear shielding as a tool for the prediction and assignment of the tungsten chemical shift in mono- and polynuclear complexes
A Bagno et al.
CHEMICAL PHYSICS LETTERS (2000)