Carles Bo

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

• A DFT study on the mechanism of the cycloaddition reaction of CO2 to epoxides catalyzed by Zn(salphen) complexes.

  Fernando Castro-Gómez;Giovanni Salassa;Arjan W. Kleij;Carles Bo

  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

• Electronic Effect on Rhodium Diphosphine Catalyzed Hydroformylation: The Bite Angle Effect Reconsidered

  Lars A. van der Veen;Maarten D. K. Boele;Frank R. Bregman;Paul C. J. Kamer

  331
  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

• Transition-Metal-Free Diboration Reaction by Activation of Diboron Compounds with Simple Lewis Bases

  Amadeu Bonet;Cristina Pubill-Ulldemolins;Carles Bo;Henrik Gulyás

  303
  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

• Water oxidation at a tetraruthenate core stabilized by polyoxometalate ligands: experimental and computational evidence to trace the competent intermediates.

  Andrea Sartorel;Pere Miró;Enrico Salvadori;Sophie Romain

  216
  Citations

• A high performance grid-based algorithm for computing QTAIM properties

  Juan I. Rodríguez;Richard F.W. Bader;Paul W. Ayers;Carine Michel

  196
  Citations

• Highly active aluminium catalysts for the formation of organic carbonates from CO2 and oxiranes.

  Christopher J. Whiteoak;Nicola Kielland;Victor Laserna;Fernando Castro-Gómez

  192
  Citations

• Unraveling the Origin of Regioselectivity in Rhodium Diphosphine Catalyzed Hydroformylation. A DFT QM/MM Study

  Jorge J. Carbó;Feliu Maseras;Carles Bo, ,‡ and;Piet W. N. M. van Leeuwen

  175
  Citations

• Activation of diboron reagents with Brønsted bases and alcohols: an experimental and theoretical perspective of the organocatalytic boron conjugate addition reaction.

  Cristina Pubill-Ulldemolins;Amadeu Bonet;Carles Bo;Henrik Gulyás

  154
  Citations

• A Metal‐Free Synthesis of N‐Aryl Carbamates under Ambient Conditions

  Wusheng Guo;Joan Gónzalez‐Fabra;Nuno A. G. Bandeira;Carles Bo

  143
  Citations

• Selective binding and easy separation of C70 by nanoscale self-assembled capsules.

  Elisa Huerta;Gerald A. Metselaar;Alex Fragoso;Eva Santos

  141
  Citations

• 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

  Jean Yves Kempf;Marie Madeleine Rohmer;Josep Maria Poblet;Carles Bo

  137
  Citations

• Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction

  James McAllister;Nuno A. G. Bandeira;Nuno A. G. Bandeira;Jessica C. McGlynn;Alexey Y. Ganin

  137
  Citations