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Modular molecules: site-selective metal substitution, photoreduction, and chirality in polyoxometalate hybrids.Lanthanide polyoxocationic complexes: experimental and theoretical stability studies and Lewis acid catalysis.Polyoxometalates paneling through {Mo2O2S2} coordination: cation-directed conformations and chemistry of a supramolecular hexameric scaffold.Structure, properties and reactivity of polyoxometalates: a theoretical perspective.A comparative synthetic, magnetic and theoretical study of functional M₄Cl₄ cubane-type Co(II) and Ni(II) complexes.Magnetochemical complexity of hexa- and heptanuclear wheel complexes of late-3d ions supported by N,O-donor pyridyl-methanolate ligands.Analysis of the magnetic coupling in M3(dpa)4Cl2 systems (M = Ni, Pd, Cu, Ag) by ab initio calculations.Wheel-shaped Cu(20)-tungstophosphate [Cu(20)X(OH)(24)(H(2)O)(12)(P(8)W(48)O(184))](25-) ion (X = Cl, Br, I) and the role of the halide guest.99Tc and Re incorporated into metal oxide polyoxometalates: oxidation state stability elucidated by electrochemistry and theory.Effect of electron (de)localization and pairing in the electrochemistry of polyoxometalates: study of Wells-Dawson molybdotungstophosphate derivatives.First isolated active titanium peroxo complex: characterization and theoretical study.A tale of two isomers (continued): is the phenyl hydride complex of chromium more stable than its benzene-bridged isomer?Preparation of α1- and α2-isomers of mono-Ru-substituted Dawson-type phosphotungstates with an aqua ligand and comparison of their redox potentials, catalytic activities, and thermal stabilities with Keggin-type derivatives.Supramolecular recognition influences magnetism in [X@HV(IV) 8 V(V) 14 O54 ](6-) self-assemblies with symmetry-breaking guest anions.A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains.Influence of the heteroatom size on the redox potentials of selected polyoxoanions.Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54} cluster.Electrochemical behavior of α1/α2-[Fe(H2O)P2W17O61](7-) isomers in solution: experimental and DFT studies.Electronic and magnetic properties of alpha-Keggin anions: A DFT study of [XM12O40](n-), (M = W, Mo; X = Al(III), Si(IV), P(V), Fe(III), Co(II), Co(III)) and [SiM11VO40](m- (M = Mo and W).Backbone flexibility of extended metal atom chains. Ab initio molecular dynamics for Cr3(dpa)4X2 (X = NCS, CN, NO3) in gas and crystalline phases.Electronic properties of polyoxometalates: electron and proton affinity of mixed-addenda Keggin and Wells-Dawson anions.Accurate calculation of (31)P NMR chemical shifts in polyoxometalates.Ab initio study of the antiferromagnetic coupling in the wheel-shaped [Cu20Cl(OH)24(H2O)12(P8W48O184)]25- anion.Exploring the rotational isomerism in non-classical Wells–Dawson anions {W18X}: a combined theoretical and mass spectrometry studyOn the formation of gold nanoparticles from [AuIIICl4]− and a non-classical reduced polyoxomolybdate as an electron source: a quantum mechanical modelling and experimental studyAn Unstable Paramagnetic Isopolyoxomolybdate Intermediate Non-Homogeneously Reduced at Different Sites and Trapped in a Host Based on Chemical AdaptabilityDecoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4−, SCN−, VO2F2−): a combined theoretical approachHow 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)Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates17O NMR chemical shifts in oxometalates: from the simplest monometallic species to mixed-metal polyoxometalatesTungsten Redox Waves in [XMW11O40]n-(X = P, Si, Al and M = W, Mo, V, Nb, Ti) Keggin Compounds - Effect of Localised/Delocalised ChargesCurrent trends in the computational modelling of polyoxometalatesTheoretical view on the origin and implications of structural distortions in polyoxometalatesOn the Origin of Alternating Bond Distortions and the Emergence of Chirality in Polyoxometalate AnionsA DFT study on the effect of metal, anion charge, heteroatom and structure upon the relative basicities of polyoxoanionsPolyoxometalates with Internal Cavities: Redox Activity, Basicity, and Cation Encapsulation in [Xn+P5W30O110](15-n)-Preyssler Complexes, with X = Na+, Ca2+, Y3+, La3+, Ce3+, and Th4+Redox properties of polyoxometalates: new insights on the anion charge effectStructural Evolution in Polyoxometalates: A DFT Study of Dimerization Processes in Lindqvist and Keggin Cluster AnionsHighly Reduced Polyoxometalates: Ab Initio and DFT Study of [PMo8V4O40(VO)4]5-Polyoxometalates in Solution: Molecular Dynamics Simulations on the α-PW12O403-Keggin Anion in Aqueous Media
P50
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P50
description
hulumtues
@sq
researcher
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wetenschapper
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հետազոտող
@hy
name
Xavier López
@ast
Xavier López
@en
Xavier López
@es
Xavier López
@nl
Xavier López
@sl
type
label
Xavier López
@ast
Xavier López
@en
Xavier López
@es
Xavier López
@nl
Xavier López
@sl
prefLabel
Xavier López
@ast
Xavier López
@en
Xavier López
@es
Xavier López
@nl
Xavier López
@sl
P106
P1153
55341560700
P21
P31
P496
0000-0003-0322-6796