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Lista de obras de Josep Maria Poblet

(2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermediate Mechanism.

artículo científico publicado en 2015

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

9-Cobalt(II)-Containing 27-Tungsto-3-germanate(IV): Synthesis, Structure, Computational Modeling, and Heterogeneous Water Oxidation Catalysis

scientific article published on 14 August 2019

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

artículo científico publicado en 2012

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

artículo científico publicado en 2002

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

A fast metal–metal bonded water oxidation catalyst

A molecular orbital interpretation of the structure of some halogenoalkyl radicals

A seven atom cluster in a carbon cage, the crystallographically determined structure of Sc4(mu3-O)3@Ih-C80.

artículo científico publicado en 2009

Ab Initio Study of the Relative Basicity of the External Oxygen Sites in M2W4O194-(M = Nb and V)

article published in 1998

Ab initio and DFT modelling of complex materials: towards the understanding of electronic and magnetic properties of polyoxometalates

artículo científico publicado en 2003

Ab initio and DFT study of the exchange coupling in the highly reduced polyoxoanion [PMo12O40(VO)2]5−

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

artículo científico publicado en 2010

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

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

artículo científico publicado en 2015

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

artículo científico publicado en 2015

Addition of Terminal Alkynes to a Molecular Titanium–Zinc Nitride

article

Aerobic carbon-carbon bond cleavage of alkenes to aldehydes catalyzed by first-row transition-metal-substituted polyoxometalates in the presence of nitrogen dioxide

artículo científico publicado en 2014

Alkaline earth guests in polyoxopalladate chemistry: from nanocube to nanostar via an open-shell structure

artículo científico publicado en 2014

Alkene Epoxidation Catalyzed by Ti-Containing Polyoxometalates: Unprecedented β-Oxygen Transfer Mechanism

artículo científico publicado en 2016

Alkene oxidation by Ti-containing polyoxometalates. Unambiguous characterization of the role of the protonation state

artículo científico publicado en 2012

Ammonia Activation by μ3-Alkylidyne Fragments Supported on a Titanium Molecular Oxide Model

scientific article published on 27 May 2011

Ammonolysis of Mono(pentamethylcyclopentadienyl) Titanium(IV) Derivatives§

scientific article published on 01 February 2000

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

artículo científico publicado en 2013

An alkoxido-tin-substituted polyoxometalate [(MeO)SnW5O18]3-: the first member of a new family of reactive {SnW5} Lindqvist-type anions

artículo científico publicado en 2011

Are the solvent effects critical in the modeling of polyoxoanions?

scientific article published on 01 September 2004

Assembly Mechanism of Zr-Containing and Other TM-Containing Polyoxometalates

artículo científico publicado en 2017

Assembly of titanium embedded polyoxometalates with unprecedented structural features

artículo científico publicado en 2010

Bingel-Hirsch addition on endohedral metallofullerenes: kinetic versus thermodynamic control

artículo científico publicado en 2013

Bingel–Hirsch Addition on Non-Isolated-Pentagon-Rule Gd3N@C2n (2n = 82 and 84) Metallofullerenes: Products under Kinetic Control

article

Bingel−Hirsch Reactions on Non-IPR Gd3N@C2n(2n= 82 and 84)

artículo científico publicado en 2010

Bonding in Elongated Dihydrogen Complexes. Theoretical Analysis of the Electron Density in [MLn(H···H)] Species

Bonding within the Endohedral Fullerenes Sc3N@C78and Sc3N@C80as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3)

Bottom-up formation of endohedral mono-metallofullerenes is directed by charge transfer

artículo científico publicado en 2014

Capturing the Fused-Pentagon C74 by Stepwise Chlorination

artículo científico publicado en 2016

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

Chemical reactivity of D3h C78 (metallo)fullerene: regioselectivity changes induced by Sc3N encapsulation

artículo científico publicado en 2008

Cobalt polyoxometalates as heterogeneous water oxidation catalysts.

artículo científico publicado en 2013

Combined theoretical and mass spectrometry study of the formation-fragmentation of small polyoxomolybdates

artículo científico publicado en 2011

Concerning the orientation in free radical additions to olefins

article

Connecting theory with experiment to understand the initial nucleation steps of heteropolyoxometalate clusters

Construction of Heterometallic Cubanes [{Ti3Cp(μ3-CR)}(μ3-O)3{Mo(CO)3}] (R=H, Me; Cp*=η5-C5Me5) and [{Ti3Cp(μ3-N)}(μ3-NH)3{M(CO)3}] (M=Cr, Mo, W); Crystal Structure of [{Ti3Cp(μ3-CMe)}(μ3-O)3{Mo(CO)3}]

artículo científico publicado en 2000

Construction of titanasiloxanes by incorporation of silanols to the metal oxide model [(Ti(eta 5-C5Me5)(mu-O))3(mu3-CR)]: DFT elucidation of the reaction mechanism

artículo científico publicado en 2008

Controlling the Activity and Stability of Electrochemical Interfaces Using Atom-by-Atom Metal Substitution of Redox Species

artículo científico publicado en 2018

Counterintuitive Adsorption of [PW11O39]7- on Au(100).

artículo científico publicado en 2017

Cubane oxides inside middle-size fullerenes: the next endohedrals to be detected?

Current trends in the computational modelling of polyoxometalates

DFT Calculations of the183W NMR Chemical Shifts in Reduced Polyoxotungstates

article published in 2006

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

artículo científico publicado en 2004

DFT studies of uranyl acetate, carbonate, and malonate, complexes in solution

artículo científico publicado en 2003

Dancing on a Fullerene Surface: Isomerization of Y3N@(N-Ethylpyrrolidino-C80) from the 6,6 to the 5,6 Regioisomer

artículo científico publicado en 2006

Deciphering the Role of Long-Range Interaction in Endohedral Metallofullerenes: A Revisit to Sc2C70

Density Functional Theory and ab Initio Study of Electronic and Electrochemistry Properties of the Tetranuclear Sandwich Complex [FeIII4(H2O)2(PW9O34)2]6-

artículo científico publicado en 2007

Density-Functional Calculation of the183W and17O NMR Chemical Shifts for Large Polyoxotungstates

Design and fabrication of memory devices based on nanoscale polyoxometalate clusters

artículo científico publicado en 2014

Dicobalt-μ-oxo polyoxometalate compound, [(α(2)-P2W17O61Co)2O](14-): a potent species for water oxidation, C-H bond activation, and oxygen transfer.

artículo científico publicado en 2014

Different Factors Govern Chlorination and Encapsulation in Fullerenes: The Case of C66

scientific article published on 15 July 2015

Direct Observation of the Formation Pathway of [Mo132] Keplerates

artículo científico publicado en 2016

Discrete Silver(I)-Palladium(II)-Oxo Nanoclusters, {Ag4 Pd13 } and {Ag5 Pd15 }, and the Role of Metal-Metal Bonding Induced by Cation Confinement

artículo científico publicado en 2016

Disruption of small double stranded DNA molecules on carbon nanotubes: A molecular dynamics study

Dynamics of encapsulated water inside Mo132 cavities

artículo científico publicado en 2011

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

artículo científico publicado en 2014

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

artículo científico publicado en 2012

Electronic Properties and Molecular Simulations of Polyoxometalates

article published in 2011

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 Structure and Redox Properties of Metal Nitride Endohedral Fullerenes M3N@C2n(M=Sc, Y, La, and Gd; 2n=80, 84, 88, 92, 96)

artículo científico publicado en 2009

Electronic Structure of Rh2(μ-CO)(CO)2(H2PCH2PH2)2. An Example of a Non-A-Frame Structure

artículo científico publicado en 1996

Electronic Structures of Scandium Oxide Endohedral Metallofullerenes, Sc4(μ3-O)n@Ih-C80(n= 2, 3)

artículo científico publicado en 2009

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).

artículo científico publicado en 2001

Electronic effects in the regiochemistry of the alkenylsilyl radical cyclizations

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

artículo científico publicado en 2002

Electronic structure and surface properties of the mixed-valence doughnut shaped polyoxomolybdate nanocapsule Mo57V6

Electronic structure of IPR and non-IPR endohedral metallofullerenes: Connecting orbital and topological rules

Electrosynthesis of a Sc3N@Ih-C80 Methano Derivative from Trianionic Sc3N@Ih-C80

artículo científico publicado en 2012

Endohedral Metallofullerenes Containing Lanthanides: A Robust Yet Simple Computational Approach

Endohedral metallofullerenes: a unique host-guest association

artículo científico publicado en 2011

Epoxidation of Alkenes with H2O2 Catalyzed by Dititanium-Containing 19-Tungstodiarsenate(III): Experimental and Theoretical Studies

Exohedral reactivity of trimetallic nitride template (TNT) endohedral metallofullerenes

artículo científico publicado en 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

artículo científico publicado en 2004

Formation of C2v-C72(11188)Cl4: A Particularly Stable Non-IPR Fullerene

artículo científico publicado en 2018

Formation of heterofullerenes by direct exposure of C60 to boron vapor

artículo científico publicado en 2012

Full exploration of the Diels-Alder cycloaddition on metallofullerenes M3N@C80 (M = Sc, Lu, Gd): the D(5h) versus I(h) isomer and the influence of the metal cluster.

artículo científico publicado en 2012

Fullerenes: formation, stability, and reactivity

Gated and differently functionalized (new) porous capsules direct encapsulates' structures: higher and lower density water

artículo científico publicado en 2009

General Rule for the Stabilization of Fullerene Cages Encapsulating Trimetallic Nitride Templates

artículo científico publicado en 2005

Geometric and electronic structure of metal-cage fullerenes, C59M (M = Pt, Ir) obtained by laser ablation of electrochemically deposited films

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

artículo científico publicado en 2005

Highly selective encapsulation and purification of U-based C78-EMFs within a supramolecular nanocapsule

scientific article published on 27 November 2019

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)

artículo científico publicado en 2019

Hydration of hydrogentungstate anions at different ph conditions: a car-parrinello molecular dynamics study

artículo científico publicado en 2008

In quest of factors that control the enantioselective catalytic Markovnikov hydroboration/oxidation of vinylarenes.

artículo científico publicado en 2004

Inductive Effects in Neutral Pentacoordinated Silicon Compounds Containing a Si ← N Dative Bond. A Theoretical Study

Influence of polyoxometalate ligands on the nature of high-valent transition metal nitrido species. A theoretical analysis of experimentally known and unprecedented compounds

artículo científico publicado en 2008

Influence of the chromatographic capacity factor (log k') as an index of lipophilicity in the antibacterial activity of a series of 6-fluoroquinolones. Relationship between physico-chemical and structural properties and their hydrophobicity

artículo científico publicado en 1993

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

artículo científico publicado en 2010

Intercalation of Alkali Metal Cations into Layered Organotitanium Oxides

scientific article published on 01 February 2003

Investigating the Transformations of Polyoxoanions Using Mass Spectrometry and Molecular Dynamics

artículo científico publicado en 2016

Keggin polyoxoanions in aqueous solution: ion pairing and its effect on dynamic properties by molecular dynamics simulations

artículo científico publicado en 2008

La3N@C92: An Endohedral Metallofullerene Governed by Kinetic Factors?

artículo científico publicado en 2016

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

artículo científico publicado en 2011

Laplacian of charge density for binuclear complexes: The metal-metal bond in the Rh24+ unit

Laplacian of charge density for binuclear complexes: terminal vs bridging carbonyls

Large fullerenes stabilized by encapsulation of metallic clusters

scientific article published on 06 August 2007

Lewis base behavior of bridging nitrido ligands of titanium polynuclear complexes.

artículo científico publicado en 2009

Localization vs delocalization of the odd electron in nonsymmetric dirhodium(2+) complexes: an ab initio SCF/CI study of [Rh2(tcl)4]+ and [Rh2(tcl)4CO]+ (tcl = .omega.-thiocaprolactamate)

M4X4Structures in Transition Metal Chemistry: Cubane-like or Planar? A DFT Study of Some Clusters Containing the M4X4Core (M = Ti, V, Mo; X = N, P, As)

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

artículo científico publicado en 2014

Managing the computational chemistry big data problem: the ioChem-BD platform

artículo científico publicado en 2014

Mass Spectrometric and Computational Studies of Heterofullerenes ([C58Pt]-, [C59Pt]+) Obtained by Laser Ablation of Electrochemically Deposited Films

Maximum aromaticity or maximum pentagon separation; which is the origin behind the stability of endohedral metallofullerenes?

scientific article published on 01 January 2014

Mechanism of thioether oxidation over di- and tetrameric ti centres: kinetic and DFT studies based on model Ti-containing polyoxometalates

artículo científico publicado en 2015

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

scientific article published on 01 June 2010

Metal nitride cluster fullerene M3N@C80 (M=Y, Sc) based dyads: synthesis, and electrochemical, theoretical and photophysical studies

artículo científico publicado en 2009

Mid-gap excitations in Anderson polyoxometalates

Mixed Dimetallic Cluster Fullerenes: ScGdO@C3v(8)-C82 and ScGdC2@C2v(9)-C82

scientific article published on 29 August 2018

Mixed-Metal Hybrid Polyoxometalates with Amino Acid Ligands: Electronic Versatility and Solution Properties

artículo científico publicado en 2016

Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica-Supported Catalyst

scientific article published in 2018

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

artículo científico publicado en 2014

Molecular nitrides containing group 4 and 5 metals: single and double azatitanocubanes

artículo científico publicado en 2003

Multiple Metal Additions to C60. An ab Initio Study of [M(PH3)2]nC60 (M = Pt and Pd; n = 1, 2, and 6)

article

Nature of Zr-monosubstituted monomeric and dimeric polyoxometalates in water solution at different pH conditions: static density functional theory calculations and dynamic simulations

artículo científico publicado en 2013

New dithiolate-bridged rhodium complexes

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

artículo científico publicado en 2009

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

artículo científico publicado en 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

On the importance of electronic and steric effects in the migratory CO insertion step of rhodium–diphosphine catalyzed methanol carbonylation

On the origin of regio- and stereoselectivity in the rhodium-catalyzed vinylarenes hydroboration reaction

artículo científico publicado en 2004

Organometallic Derivatives of Fullerenes: A DFT Study of (η2-Cx){Pt(PH3)2}n(x= 60, 70, 84;n= 1−6)

scientific article published on 01 October 2004

Peroxo-Cerium(IV)-Containing Polyoxometalates: [CeIV6(O2)9(GeW10O37)3]24-, a Recyclable Homogeneous Oxidation Catalyst

scientific article published on 14 August 2019

Phenol cation dissociation: theoretical study of the potential surface and RRKM statistical analysis

Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)–Polyoxometalate Hybrid Compound

scholarly article by Chenggang Ci et al published 30 August 2016 in ACS Catalysis

Polyoxometalate {W18O56XO6} clusters with embedded redox-active main-group templates as localized inner-cluster radicals

artículo científico publicado en 2013

Polyoxometalates adsorbed on metallic surfaces: immediate reduction of [SiW12O40]4− on Ag(100)

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

artículo científico publicado en 2005

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

artículo científico publicado en 2012

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

Polyoxopalladates Encapsulating 8-Coordinated Metal Ions, [MO8PdII12L8]n− (M = Sc3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, Lu3+; L = PhAsO32–, PhPO32–, SeO32–)

scientific article published on 29 November 2012

Polyoxopalladates encapsulating yttrium and lanthanide ions, [X(III)Pd(II)12(AsPh)8O32]5- (X=Y, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu).

artículo científico publicado en 2010

Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C56Pt2, C57Pt2and C81Pt2

artículo científico publicado en 2005

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

artículo científico publicado en 2015

Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations.

artículo científico publicado en 2016

Product formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, and not pyracylenic bonds

Purification of Uranium-based Endohedral Metallofullerenes (EMFs) by Selective Supramolecular Encapsulation and Release

scholarly article by Carles Fuertes-Espinosa et al published 26 July 2018 in Angewandte Chemie

Purification of Uranium-based Endohedral Metallofullerenes (EMFs) by Selective Supramolecular Encapsulation and Release

artículo científico publicado en 2018

Quantifying the Donor−Acceptor Properties of Phosphine and N-Heterocyclic Carbene Ligands in Grubbs’ Catalysts Using a Modified EDA Procedure Based on Orbital Deletion

Reactivity differences of Sc3N@C(2n) (2n = 68 and 80). Synthesis of the first methanofullerene derivatives of Sc3N@D(5h)-C80.

artículo científico publicado en 2015

Reactivity of Metallic Nitride Endohedral Metallofullerene Anions: Electrochemical Synthesis of a Lu3N@Ih-C80Derivative

artículo científico publicado en 2011

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

artículo científico publicado en 2005

Redox-Active Behavior of the [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] Metalloligand

artículo científico publicado en 2013

Regio-, Stereo-, and Atropselective Synthesis of C60 Fullerene Bisadducts by Supramolecular-Directed Functionalization

artículo científico publicado en 2016

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

Relative basicities of the oxygen sites in [V10O28]6-. An analysis of the ab initio determined distributions of the electrostatic potential and of the Laplacian of charge density

scientific article published in 1992

Relevance of Protons in Heterolytic Activation of H2O2 over Nb(V): Insights from Model Studies on Nb-Substituted Polyoxometalates

Relevance of thermal effects in the formation of endohedral metallofullerenes: the case of Gd3N@C(s)(39663)-C82 and other related systems

artículo científico publicado en 2013

Sc2(mu2-O) trapped in a fullerene cage: the isolation and structural characterization of Sc2(mu2-O)@C(s)6-C82 and the relevance of the thermal and entropic effects in fullerene isomer selection

artículo científico publicado en 2010

Sc2O@C(2v)(5)-C80: Dimetallic Oxide Cluster Inside a C80 Fullerene Cage

artículo científico publicado en 2015

Sc2O@C(3v)(8)-C82: A Missing Isomer of Sc2O@C82.

artículo científico publicado en 2016

Sc2O@Td 19151)-C76 : hindered cluster motion inside a tetrahedral carbon cage probed by crystallographic and computational studies

artículo científico publicado en 2015

Sc2S@C2(7892)–C70: a metallic sulfide cluster inside a non-IPR C70cage

Sc2S@Cs(10528)-C72: A Dimetallic Sulfide Endohedral Fullerene with a Non Isolated Pentagon Rule Cage

artículo científico publicado en 2012

Sc3O@Ih(7)-C80: A Trimetallic Oxide Clusterfullerene Abundant in the Raw Soot

Self-Assembly and Ionic-Lattice-like Secondary Structure of a Flexible Linear Polymer of Highly Charged Inorganic Building Blocks

scientific article published on 13 April 2020

Self-Sorting of Heteroanions in the Assembly of Cross-Shaped Polyoxometalate Clusters

artículo científico publicado en 2018

Single crystal structures and theoretical calculations of uranium endohedral metallofullerenes (U@C2n , 2n = 74, 82) show cage isomer dependent oxidation states for U.

artículo científico publicado en 2017

Size and charge effect of guest cations in the formation of polyoxopalladates: a theoretical and experimental study.

artículo científico publicado en 2017

Small Cage Uranofullerenes: 27 Years after Their First Observation

Small endohedral metallofullerenes: exploration of the structure and growth mechanism in the Ti@C2n (2n = 26-50) family

artículo científico publicado en 2014

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

artículo científico publicado en 2006

Structural and Electrochemical Property Correlations of Metallic Nitride Endohedral Metallofullerenes

Structure, Reactivity, and Growth Pathways of Metallocarbohedrenes M8C12and Transition Metal/Carbon Clusters and Nanocrystals: A Challenge to Computational Chemistry ⬇️

artículo científico publicado el 9 de febrero de 2000

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

artículo científico publicado el 10 de agosto de 2012

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

artículo científico publicado en 2009

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

artículo científico publicado en 2014

Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@ C1(17418)-C76, U@ C1(28324)-C80, and Th@ C1(28324)-C80: Low-Symmetry Cage Selection Directed by a Tetravalent Ion

scientific article published on 04 December 2018

Synthesis of Rh(I) and Ir(I) metal complexes with the first two chiral dithiolate ligands derived from carbohydrates

Synthesis of a new endohedral fullerene family, Sc2S@C2n (n = 40–50) by the introduction of SO2

artículo científico publicado en 2010

Synthesis, Structure, and Antibacterial Activity of a Thallium(III)-Containing Polyoxometalate, [Tl2{B-β-SiW8O30(OH)}2](12).

artículo científico publicado en 2016

Synthetic and theoretical study of the incorporation of metal halides in [{Ti(eta5-C5Me5)(mu-NH)}3(mu3-N)].

artículo científico publicado en 2005

Tetravalent Metal Ion Guests in Polyoxopalladate Chemistry: Synthesis and Anticancer Activity of [MO8Pd12(PO4)8]12- (M = SnIV, PbIV)

scientific article published on 14 August 2019

Th@C1(11)-C86: an actinide encapsulated in an unexpected C86 fullerene cage

scientific article published on 12 July 2019

The Laplacian of charge density for binuclear complexes. A SCF study of V2(μ-η2S2)2(S2CH)4

The maximum pentagon separation rule provides a guideline for the structures of endohedral metallofullerenes

artículo científico publicado en 2010

The shape of the Sc2(μ2-S) unit trapped in C82: crystallographic, computational, and electrochemical studies of the isomers, Sc2(μ2-S)@C(s)(6)-C82 and Sc2(μ2-S)@C(3v)(8)-C82.

artículo científico publicado en 2011

The smallest stable fullerene, M@C28 (m = Ti, Zr, U): stabilization and growth from carbon vapor

artículo científico publicado en 2012

Theoretical Analysis of the Possible Intermediates in the Formation of [W6O19]2–

Theoretical analysis of kinetic isotope effects. The secondary deuterium effects in the addition of methyl radical to ethylene

article

Theoretical analysis of radical reactions: on the anomalous behavior of methyl toward fluoro-substituted olefins

Theoretical analysis of the isomerizations and fragmentations of the C3H6O2+· radical cation

Theoretical characterization of a Ru N-Heterocyclic Carbene derivative of a polyoxometalate. Enhanced π-interaction in oxide supported TM-organic linkages

scientific article published on 15 February 2011

Theoretical study of the addition of vinyl and cyclopropyl radicals to ethylene

article

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

Ti2S@D3h(24109)-C78: a sulfide cluster metallofullerene containing only transition metals inside the cage

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

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

article

Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4− on Ag(111)

scientific article published on 11 July 2011

Transformation of doped graphite into cluster-encapsulated fullerene cages.

artículo científico publicado en 2017

Trapping of an Activated HF Molecule inside a Double Four-Ring Unit: A Quantum Chemical Model of the Microporous Fluorinated Gallium Phosphate ULM-18

artículo científico publicado en 2001

Trimetallic Nitride Endohedral Fullerenes: Experimental and Theoretical Evidence for the M3N6+@C2n6−model

article

Trioxorhenium and Trioxotechnetium as Strong Acceptor Groups. 3. Charge Transfer and Bonding Energetics in O3M-M(CO)5 (M = Re,Tc)

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

U2@Ih(7)-C80: Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene.

artículo científico publicado en 2018

Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ-Keggin Polyoxotungstate

Understanding the Stabilization of Metal Carbide Endohedral Fullerenes M2C2@C82and Related Systems

scientific article published on 01 May 2008

Unexpected isomerism in cis-2 bis(pyrrolidino)[60]fullerene diastereomers

artículo científico publicado en 2013

Unimolecular reactions of the enolic tautomer of ionized acetic acid in the gas phase: an ab initio and RRKM study

Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C82 Fullerene Cage: Complete Structural Characterization of Th@C3v(8)-C82.

artículo científico publicado en 2017

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

artículo científico publicado en 2009

Why Are [Cu8Te12]4-Cage Clusters and Metallocarbohedrenes M8C12Topologically Different? An ab Initio SCF Study

artículo científico publicado en 1996

Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@Cs(hept)-C88: A Kinetically Trapped Fullerene Formed by C2 Insertion?

artículo científico publicado en 2016

ZrIV-Monosubstituted Keggin-Type Dimeric Polyoxometalates: Synthesis, Characterization, Catalysis of H2O2-Based Oxidations, and Theoretical Study

artículo científico publicado en 2006

“Open Rather than Closed” Malonate Methano-Fullerene Derivatives. The Formation of Methanofulleroid Adducts of Y3N@C80

artículo científico publicado en 2007

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