List of works - Xavier López

17O NMR chemical shifts in oxometalates: from the simplest monometallic species to mixed-metal polyoxometalates

99Tc and Re incorporated into metal oxide polyoxometalates: oxidation state stability elucidated by electrochemistry and theory

scientific article published on 27 July 2012

A DFT Study of the Electronic Spectrum of theα-Keggin Anion [CoIIW12O40]6-

scientific article published on 01 April 2002

A DFT study on the effect of metal, anion charge, heteroatom and structure upon the relative basicities of polyoxoanions

A comparative synthetic, magnetic and theoretical study of functional M₄Cl₄ cubane-type Co(II) and Ni(II) complexes

scientific article

A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains.

scientific article published on 26 April 2017

A tale of two isomers (continued): is the phenyl hydride complex of chromium more stable than its benzene-bridged isomer?

scientific article published in January 2008

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

scientific article published on 27 January 2010

Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates

scientific article published on 01 February 2015

Accurate calculation of (31)P NMR chemical shifts in polyoxometalates

scientific article published on 4 March 2015

Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States

scientific article published on 27 November 2018

An Unstable Paramagnetic Isopolyoxomolybdate Intermediate Non-Homogeneously Reduced at Different Sites and Trapped in a Host Based on Chemical Adaptability

scientific article published on 23 September 2013

Analysis of the magnetic coupling in M3(dpa)4Cl2 systems (M = Ni, Pd, Cu, Ag) by ab initio calculations

scientific article published in February 2010

Are the solvent effects critical in the modeling of polyoxoanions?

scientific article published on 01 September 2004

Backbone flexibility of extended metal atom chains. Ab initio molecular dynamics for Cr3(dpa)4X2 (X = NCS, CN, NO3) in gas and crystalline phases.

scientific article published in November 2017

Bicapped Keggin polyoxomolybdates: discrete species and experimental and theoretical investigations on the electronic delocalization in a chain compound

scientific article published on 24 May 2018

Current trends in the computational modelling of polyoxometalates

DFT Study on the Five Isomers of PW12O403-: Relative Stabilization upon Reduction

scientific article published on 01 November 2004

Decoding 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 approach

scientific article published on 20 June 2018

Effect of electron (de)localization and pairing in the electrochemistry of polyoxometalates: study of Wells-Dawson molybdotungstophosphate derivatives

scientific article published on 3 June 2014

Electrochemical behavior of α1/α2-[Fe(H2O)P2W17O61](7-) isomers in solution: experimental and DFT studies

scientific article

Electronic Properties of Polyoxometalates: A DFT Study ofα/β-[XM12O40]n-Relative Stability (M = W, Mo and X a Main Group Element)

scientific article published on 01 October 2001

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).

scientific article published in April 2001

Electronic properties of polyoxometalates: electron and proton affinity of mixed-addenda Keggin and Wells-Dawson anions

scientific article published in October 2002

Even-numbered metal chain complexes: synthesis, characterization, and DFT analysis of [Ni4(mu4-Tsdpda)4(H2O)2] (Tsdpda2- = N-(p-toluenesulfonyl)dipyridyldiamido), [Ni4(mu4-Tsdpda)4]+, and related Ni4 string complexes

scientific article published on 01 October 2006

Exploring the rotational isomerism in non-classical Wells–Dawson anions {W18X}: a combined theoretical and mass spectrometry study

First isolated active titanium peroxo complex: characterization and theoretical study

scientific article published in April 2004

Highly Reduced Polyoxometalates: Ab Initio and DFT Study of [PMo8V4O40(VO)4]5-

scientific article published on 01 September 2005

How 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)

scientific article published on 04 March 2019

Influence of electron-attractor substituents on the magnetic properties of Ni(II) string complexes

scientific article published on 01 January 2007

Influence of the heteroatom size on the redox potentials of selected polyoxoanions

scientific article published in August 2010

Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications

scientific article published in 2021

Isotropic non-Heisenberg behavior in M3(dpa)4Cl2 extended metal atom chains

scientific article published on 28 October 2010

Lanthanide polyoxocationic complexes: experimental and theoretical stability studies and Lewis acid catalysis

scientific article

Magnetochemical complexity of hexa- and heptanuclear wheel complexes of late-3d ions supported by N,O-donor pyridyl-methanolate ligands

scientific article published on 24 February 2014

Modular molecules: site-selective metal substitution, photoreduction, and chirality in polyoxometalate hybrids.

scientific article

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

scientific article published on 04 June 2008

On the formation of gold nanoparticles from [AuIIICl4]− and a non-classical reduced polyoxomolybdate as an electron source: a quantum mechanical modelling and experimental study

article published in 2016

Polyoxometalates in Solution: Molecular Dynamics Simulations on the α-PW12O403-Keggin Anion in Aqueous Media

scientific article published on 01 February 2005

Polyoxometalates paneling through {Mo2O2S2} coordination: cation-directed conformations and chemistry of a supramolecular hexameric scaffold

scientific article

Polyoxometalates 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+

scientific article published on 14 September 2007

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

scientific article published on 17 December 2015

Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations

scientific article published on 21 May 2012

Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54} cluster

scientific article

Redox properties of polyoxometalates: new insights on the anion charge effect

scientific article published on 10 November 2005

Relative Stability in α- and β-Wells−Dawson Heteropolyanions: A DFT Study of [P2M18O62]n-(M = W and Mo) and [P2W15V3O62]n-

scientific article published on 01 April 2003

Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J

Structural Evolution in Polyoxometalates: A DFT Study of Dimerization Processes in Lindqvist and Keggin Cluster Anions

scientific article published on 01 August 2006

Structural, magnetic, and theoretical characterization of a heterometallic polypyridylamide complex

scientific article published on 01 January 2007

Structure and magnetism of [M3](6/7+) metal chain complexes from density functional theory: analysis for copper and predictions for silver

scientific article published on 01 May 2006

Structure, properties and reactivity of polyoxometalates: a theoretical perspective ⬇️

scientific article published on August 10, 2012

Supramolecular recognition influences magnetism in [X@HV(IV) 8 V(V) 14 O54 ](6-) self-assemblies with symmetry-breaking guest anions

scientific article

Theoretical view on the origin and implications of structural distortions in polyoxometalates

Towards a low-spin configuration in extended metal atom chains. Theoretical study of trimetallic systems with 22 metal electrons

scientific article published on 31 October 2011

Trends in the Bond Multiplicity of Cr2, Cr3, and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions

scientific article published on 13 February 2019

Tungsten Redox Waves in [XMW11O40]n-(X = P, Si, Al and M = W, Mo, V, Nb, Ti) Keggin Compounds - Effect of Localised/Delocalised Charges

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

scientific article published in December 2009

List of works by Xavier López

17O NMR chemical shifts in oxometalates: from the simplest monometallic species to mixed-metal polyoxometalates

99Tc and Re incorporated into metal oxide polyoxometalates: oxidation state stability elucidated by electrochemistry and theory

A DFT Study of the Electronic Spectrum of theα-Keggin Anion [CoIIW12O40]6-

A DFT study on the effect of metal, anion charge, heteroatom and structure upon the relative basicities of polyoxoanions

A comparative synthetic, magnetic and theoretical study of functional M₄Cl₄ cubane-type Co(II) and Ni(II) complexes

A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains.

A tale of two isomers (continued): is the phenyl hydride complex of chromium more stable than its benzene-bridged isomer?

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

Accuracy of Embedded Fragment Calculation for Evaluating Electron Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reduced Lindqvist Polyoxometalates

Accurate calculation of (31)P NMR chemical shifts in polyoxometalates

Addressing Multiple Resistive States of Polyoxovanadates: Conductivity as a Function of Individual Molecular Redox States

An Unstable Paramagnetic Isopolyoxomolybdate Intermediate Non-Homogeneously Reduced at Different Sites and Trapped in a Host Based on Chemical Adaptability

Analysis of the magnetic coupling in M3(dpa)4Cl2 systems (M = Ni, Pd, Cu, Ag) by ab initio calculations

Are the solvent effects critical in the modeling of polyoxoanions?

Backbone flexibility of extended metal atom chains. Ab initio molecular dynamics for Cr3(dpa)4X2 (X = NCS, CN, NO3) in gas and crystalline phases.

Bicapped Keggin polyoxomolybdates: discrete species and experimental and theoretical investigations on the electronic delocalization in a chain compound

Current trends in the computational modelling of polyoxometalates

DFT Study on the Five Isomers of PW12O403-: Relative Stabilization upon Reduction

Decoding 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 approach

Effect of electron (de)localization and pairing in the electrochemistry of polyoxometalates: study of Wells-Dawson molybdotungstophosphate derivatives

Electrochemical behavior of α1/α2-[Fe(H2O)P2W17O61](7-) isomers in solution: experimental and DFT studies

Electronic Properties of Polyoxometalates: A DFT Study ofα/β-[XM12O40]n-Relative Stability (M = W, Mo and X a Main Group Element)

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).

Electronic properties of polyoxometalates: electron and proton affinity of mixed-addenda Keggin and Wells-Dawson anions

Even-numbered metal chain complexes: synthesis, characterization, and DFT analysis of [Ni4(mu4-Tsdpda)4(H2O)2] (Tsdpda2- = N-(p-toluenesulfonyl)dipyridyldiamido), [Ni4(mu4-Tsdpda)4]+, and related Ni4 string complexes

Exploring the rotational isomerism in non-classical Wells–Dawson anions {W18X}: a combined theoretical and mass spectrometry study

First isolated active titanium peroxo complex: characterization and theoretical study

Highly Reduced Polyoxometalates: Ab Initio and DFT Study of [PMo8V4O40(VO)4]5-

How 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)

Influence of electron-attractor substituents on the magnetic properties of Ni(II) string complexes

Influence of the heteroatom size on the redox potentials of selected polyoxoanions

Insights from Adsorption and Electron Modification Studies of Polyoxometalates on Surfaces for Molecular Memory Applications

Isotropic non-Heisenberg behavior in M3(dpa)4Cl2 extended metal atom chains

Lanthanide polyoxocationic complexes: experimental and theoretical stability studies and Lewis acid catalysis

Magnetochemical complexity of hexa- and heptanuclear wheel complexes of late-3d ions supported by N,O-donor pyridyl-methanolate ligands

Modular molecules: site-selective metal substitution, photoreduction, and chirality in polyoxometalate hybrids.

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

On the formation of gold nanoparticles from [AuIIICl4]− and a non-classical reduced polyoxomolybdate as an electron source: a quantum mechanical modelling and experimental study

Polyoxometalates in Solution: Molecular Dynamics Simulations on the α-PW12O403-Keggin Anion in Aqueous Media

Polyoxometalates paneling through {Mo2O2S2} coordination: cation-directed conformations and chemistry of a supramolecular hexameric scaffold

Polyoxometalates 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+

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

Rationalization of the behavior of M2(CH3CS2)4I (M = Ni, Pt) chains at room temperature from periodic density functional theory and ab initio cluster calculations

Reconciling the valence state with magnetism in mixed-valent polyoxometalates: the case of a {VO2F2@V22O54} cluster

Redox properties of polyoxometalates: new insights on the anion charge effect

Relative Stability in α- and β-Wells−Dawson Heteropolyanions: A DFT Study of [P2M18O62]n-(M = W and Mo) and [P2W15V3O62]n-

Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J

Structural Evolution in Polyoxometalates: A DFT Study of Dimerization Processes in Lindqvist and Keggin Cluster Anions

Structural, magnetic, and theoretical characterization of a heterometallic polypyridylamide complex

Structure and magnetism of [M3](6/7+) metal chain complexes from density functional theory: analysis for copper and predictions for silver

Structure, properties and reactivity of polyoxometalates: a theoretical perspective ⬇️

Supramolecular recognition influences magnetism in [X@HV(IV) 8 V(V) 14 O54 ](6-) self-assemblies with symmetry-breaking guest anions

Theoretical view on the origin and implications of structural distortions in polyoxometalates

Towards a low-spin configuration in extended metal atom chains. Theoretical study of trimetallic systems with 22 metal electrons

Trends in the Bond Multiplicity of Cr2, Cr3, and Cr2M (M = Zn, Ni, Fe, Mn) Complexes Extracted from Multiconfigurational Wave Functions

Tungsten Redox Waves in [XMW11O40]n-(X = P, Si, Al and M = W, Mo, V, Nb, Ti) Keggin Compounds - Effect of Localised/Delocalised Charges

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