Josep M. Poblet

Overview

Best Publications

• Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform

  M. Álvarez-Moreno;C. de Graaf;N. López;F. Maseras

  608
  Citations

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

  Xavier López;Jorge J. Carbó;Carles Bo;Josep M. Poblet

  540
  Citations

• Polyoxometalate electrocatalysts based on earth-abundant metals for efficient water oxidation in acidic media.

  Marta Blasco-Ahicart;Joaquín Soriano-López;Jorge J. Carbó;Josep M. Poblet

  472
  Citations

• Endohedral metallofullerenes: a unique host–guest association

  Antonio Rodríguez-Fortea;Alan L. Balch;Josep M. Poblet

  409
  Citations

• Design and fabrication of memory devices based on nanoscale polyoxometalate clusters

  Christoph Busche;Laia Vilà-Nadal;Jun Yan;Haralampos N. Miras

  356
  Citations

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

  Xavier López;Carles Bo;Josep M Poblet

  333
  Citations

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

  Josep M. Poblet;Xavier López;Carles Bo

  330
  Citations

• Structure, reactivity, and growth pathways of metallocarbohedrenes m(8)c(12) and transition metal/carbon clusters and nanocrystals: a challenge to computational chemistry.

  Marie-Madeleine Rohmer;Marc Bénard;Josep-M. Poblet

  274
  Citations

• 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)

  Joan Miquel Maestre;Xavier Lopez;Carles Bo;Josep-M. Poblet, ,† and

  272
  Citations

• Bonding within the Endohedral Fullerenes Sc3N@C78 and Sc3N@C80 as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3)

  Josep M. Campanera;Carles Bo;Marilyn M. Olmstead;Alan L. Balch

  265
  Citations

• Electronic properties of polyoxometalates: a DFT study of alpha/beta-[XM(12)O(40)](n-) relative stability (M=W, Mo and X a main group element).

  Xavier López;Joan Miquel Maestre;Carles Bo;Josep-M. Poblet

  245
  Citations

• 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+.

  Jorge A. Fernández;Xavier López;Carles Bo;Coen de Graaf

  235
  Citations

• General rule for the stabilization of fullerene cages encapsulating trimetallic nitride templates.

  Josep M. Campanera;Carles Bo;Josep M. Poblet

  232
  Citations

• The Smallest Stable Fullerene, M@C28 (M = Ti, Zr, U): Stabilization and Growth from Carbon Vapor

  Paul W. Dunk;Nathan K. Kaiser;Marc Mulet-Gas;Antonio Rodríguez-Fortea

  203
  Citations

• Mechanistic insights into alkene epoxidation with H2O2 by Ti- and other TM-containing polyoxometalates: role of the metal nature and coordination environment.

  Nadya S. Antonova;Jorge J. Carbó;Ulrich Kortz;Oxana A. Kholdeeva

  187
  Citations

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

  Antonio Rodríguez-Fortea;Núria Alegret;Alan L. Balch;Josep M. Poblet

  171
  Citations

• Zr(IV)-monosubstituted Keggin-type dimeric polyoxometalates: synthesis, characterization, catalysis of H2O2-based oxidations, and theoretical study.

  Oxana A. Kholdeeva;Gennadii M. Maksimov;Raisa I. Maksimovskaya;Marina P. Vanina

  165
  Citations

• A seven atom cluster in a carbon cage, the crystallographically determined structure of Sc4(μ3-O)3@Ih-C80

  Brandon Q. Mercado;Marilyn M. Olmstead;Christine M. Beavers;Michael L. Easterling

  164
  Citations

• The Shape of the Sc2(μ2-S) Unit Trapped in C82: Crystallographic, Computational, and Electrochemical Studies of the Isomers, Sc2(μ2-S)@Cs(6)-C82 and Sc2(μ2-S)@C3v(8)-C82

  Brandon Q. Mercado;Ning Chen;Antonio Rodríguez-Fortea;Mary A. Mackey

  161
  Citations

• Sc2(μ2-O) Trapped in a Fullerene Cage: The Isolation and Structural Characterization of Sc2(μ2-O)@Cs(6)-C82 and the Relevance of the Thermal and Entropic Effects in Fullerene Isomer Selection

  Brandon Q. Mercado;Melissa A. Stuart;Mary A. Mackey;Jane E. Pickens

  158
  Citations