Structure, properties and reactivity of polyoxometalates: a theoretical perspective X López, JJ Carbó, C Bo, JM Poblet Chemical Society Reviews 41 (22), 7537-7571, 2012 | 500 | 2012 |
Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform M Álvarez-Moreno, C de Graaf, N Lopez, F Maseras, JM Poblet, C Bo Journal of chemical information and modeling 55 (1), 95-103, 2015 | 490 | 2015 |
Electronic effect on rhodium diphosphine catalyzed hydroformylation: The bite angle effect reconsidered LA van der Veen, MDK Boele, FR Bregman, PCJ Kamer, ... Journal of the American Chemical Society 120 (45), 11616-11626, 1998 | 331 | 1998 |
A DFT Study on the Mechanism of the Cycloaddition Reaction of CO2 to Epoxides Catalyzed by Zn(Salphen) Complexes F Castro‐Gómez, G Salassa, AW Kleij, C Bo Chemistry–A European Journal 19 (20), 6289-6298, 2013 | 329 | 2013 |
Electronic properties of polyoxometalates: Electron and proton affinity of mixed-addenda Keggin and Wells− Dawson anions X López, C Bo, JM Poblet Journal of the American Chemical Society 124 (42), 12574-12582, 2002 | 317 | 2002 |
Ab initio and DFT modelling of complex materials: towards the understanding of electronic and magnetic properties of polyoxometalates JM Poblet, X López, C Bo Chemical Society Reviews 32 (5), 297-308, 2003 | 312 | 2003 |
Transition‐metal‐free diboration reaction by activation of diboron compounds with simple Lewis bases A Bonet, C Pubill‐Ulldemolins, C Bo, H Gulyás, E Fernández Angewandte Chemie International Edition 50 (31), 7158-7161, 2011 | 288 | 2011 |
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) JM Maestre, X Lopez, C Bo, JM Poblet, N Casan-Pastor Journal of the American Chemical Society 123 (16), 3749-3758, 2001 | 265 | 2001 |
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 … JM Campanera, C Bo, MM Olmstead, AL Balch, JM Poblet The Journal of Physical Chemistry A 106 (51), 12356-12364, 2002 | 238 | 2002 |
Electronic properties of polyoxometalates: A DFT study of α/β-[XM12O40] n-relative stability (M= W, Mo and X a main group element) X Lopez, JM Maestre, C Bo, JM Poblet Journal of the American Chemical Society 123 (39), 9571-9576, 2001 | 236 | 2001 |
General rule for the stabilization of fullerene cages encapsulating trimetallic nitride templates JM Campanera, C Bo, JM Poblet ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH- 44 (44), 7230, 2005 | 229 | 2005 |
Water oxidation at a tetraruthenate core stabilized by polyoxometalate ligands: experimental and computational evidence to trace the competent intermediates A Sartorel, P Miró, E Salvadori, S Romain, M Carraro, G Scorrano, ... Journal of the American Chemical Society 131 (44), 16051-16053, 2009 | 222 | 2009 |
Highly Active Aluminium Catalysts for the Formation of Organic Carbonates from CO2 and Oxiranes CJ Whiteoak, N Kielland, V Laserna, F Castro‐Gómez, E Martin, ... Chemistry–A European Journal 20 (8), 2264-2275, 2014 | 195 | 2014 |
A high performance grid-based algorithm for computing QTAIM properties JI Rodríguez, RFW Bader, PW Ayers, C Michel, AW Götz, C Bo Chemical Physics Letters 472 (1-3), 149-152, 2009 | 177 | 2009 |
Polyoxometalates with internal cavities: Redox activity, basicity, and cation encapsulation in [X n+ P5W30O110](15-n)-Preyssler complexes, with X= Na+, Ca2+, Y3+, La3+, Ce3+ … JA Fernández, X López, C Bo, C de Graaf, EJ Baerends, JM Poblet Journal of the American Chemical Society 129 (40), 12244-12253, 2007 | 163 | 2007 |
Unraveling the origin of regioselectivity in rhodium diphosphine catalyzed hydroformylation. A DFT QM/MM study JJ Carbó, F Maseras, C Bo, PWNM van Leeuwen Journal of the American Chemical Society 123 (31), 7630-7637, 2001 | 162 | 2001 |
Activation of diboron reagents with Brønsted bases and alcohols: an experimental and theoretical perspective of the organocatalytic boron conjugate addition reaction C Pubill‐Ulldemolins, A Bonet, C Bo, H Gulyás, E Fernández Chemistry–A European Journal 18 (4), 1121-1126, 2012 | 156 | 2012 |
AlIII‐Catalysed Formation of Poly(limonene)carbonate: DFT Analysis of the Origin of Stereoregularity L Pena Carrodeguas, J González‐Fabra, F Castro‐Gómez, C Bo, ... Chemistry–A European Journal 21 (16), 6115-6122, 2015 | 147 | 2015 |
Selective Binding and Easy Separation of C70 by Nanoscale Self‐Assembled Capsules E Huerta, GA Metselaar, A Fragoso, E Santos, C Bo, J de Mendoza Angewandte Chemie International Edition 46 (1‐2), 202-205, 2007 | 142 | 2007 |
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 JY Kempf, MM Rohmer, JM Poblet, C Bo, M Benard Journal of the American Chemical Society 114 (4), 1136-1146, 1992 | 137 | 1992 |