| C H Bond Activation in Transition Metal Species from a Computational Perspective D Balcells, E Clot, O Eisenstein Chemical reviews 110 (2), 749-823, 2010 | 1185 | 2010 |
| Highly active and robust Cp* iridium complexes for catalytic water oxidation JF Hull, D Balcells, JD Blakemore, CD Incarvito, O Eisenstein, ... Journal of the American Chemical Society 131 (25), 8730-8731, 2009 | 656 | 2009 |
| Half-sandwich iridium complexes for homogeneous water-oxidation catalysis JD Blakemore, ND Schley, D Balcells, JF Hull, GW Olack, CD Incarvito, ... Journal of the American Chemical Society 132 (45), 16017-16029, 2010 | 596 | 2010 |
| Mechanistic study of an improved Ni precatalyst for Suzuki–Miyaura reactions of aryl sulfamates: understanding the role of Ni (I) species M Mohadjer Beromi, A Nova, D Balcells, AM Brasacchio, GW Brudvig, ... Journal of the American Chemical Society 139 (2), 922-936, 2017 | 172 | 2017 |
| Design of a Versatile and Improved Precatalyst Scaffold for Palladium-Catalyzed Cross-Coupling: (η3-1-tBu-indenyl)2(μ-Cl)2Pd2 PR Melvin, A Nova, D Balcells, W Dai, N Hazari, DP Hruszkewycz, ... ACS Catalysis 5 (6), 3680-3688, 2015 | 169 | 2015 |
| Mechanism of homogeneous iridium-catalyzed alkylation of amines with alcohols from a DFT study D Balcells, A Nova, E Clot, D Gnanamgari, RH Crabtree, O Eisenstein Organometallics 27 (11), 2529-2535, 2008 | 165 | 2008 |
| Insight into the efficiency of cinnamyl-supported precatalysts for the Suzuki–Miyaura reaction: observation of Pd (I) dimers with bridging allyl ligands during catalysis DP Hruszkewycz, D Balcells, LM Guard, N Hazari, M Tilset Journal of the American Chemical Society 136 (20), 7300-7316, 2014 | 147 | 2014 |
| Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex P Friederich, G dos Passos Gomes, R De Bin, A Aspuru-Guzik, D Balcells Chemical Science 11 (18), 4584-4601, 2020 | 144 | 2020 |
| An Experimental− Theoretical Study of the Factors That Affect the Switch between Ruthenium-Catalyzed Dehydrogenative Amide Formation versus Amine Alkylation A Nova, D Balcells, ND Schley, GE Dobereiner, RH Crabtree, ... Organometallics 29 (23), 6548-6558, 2010 | 130 | 2010 |
| Computational approaches to asymmetric synthesis D Balcells, F Maseras New Journal of Chemistry 31 (3), 333-343, 2007 | 126 | 2007 |
| Understanding precatalyst activation in cross-coupling reactions: alcohol facilitated reduction from Pd (II) to Pd (0) in precatalysts of the type (η3-allyl) Pd (L)(Cl) and (η3 … PR Melvin, D Balcells, N Hazari, A Nova ACS Catalysis 5 (9), 5596-5606, 2015 | 115 | 2015 |
| Manganese catalysts for C− H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and … JF Hull, D Balcells, ELO Sauer, C Raynaud, GW Brudvig, RH Crabtree, ... Journal of the American Chemical Society 132 (22), 7605-7616, 2010 | 112 | 2010 |
| Introducing copper as catalyst for oxidative alkane dehydrogenation A Conde, L Vilella, D Balcells, MM Díaz-Requejo, A Lledos, PJ Pérez Journal of the American Chemical Society 135 (10), 3887-3896, 2013 | 103 | 2013 |
| A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+ (X = H2O, OH−, O2−) from a DFT Study D Balcells, C Raynaud, RH Crabtree, O Eisenstein Inorganic chemistry 47 (21), 10090-10099, 2008 | 102 | 2008 |
| tmQM dataset—quantum geometries and properties of 86k transition metal complexes D Balcells, BB Skjelstad Journal of chemical information and modeling 60 (12), 6135-6146, 2020 | 101 | 2020 |
| Cp* iridium precatalysts for selective C–H oxidation via direct oxygen insertion: A joint experimental/computational study M Zhou, D Balcells, AR Parent, RH Crabtree, O Eisenstein Acs Catalysis 2 (2), 208-218, 2012 | 97 | 2012 |
| Designing Pd and Ni catalysts for cross-coupling reactions by minimizing off-cycle species D Balcells, A Nova ACS Catalysis 8 (4), 3499-3515, 2018 | 95 | 2018 |
| Computational rationalization of the dependence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide D Balcells, F Maseras, G Ujaque Journal of the American Chemical Society 127 (10), 3624-3634, 2005 | 82 | 2005 |
| Nickel (I) monomers and dimers with cyclopentadienyl and indenyl ligands J Wu, A Nova, D Balcells, GW Brudvig, W Dai, LM Guard, N Hazari, ... Chemistry–A European Journal 20 (18), 5327-5337, 2014 | 76 | 2014 |
| Generation and structural characterization of a gold (III) alkene complex E Langseth, ML Scheuermann, D Balcells, W Kaminsky, KI Goldberg, ... Angewandte Chemie International Edition 52 (6), 1660-1663, 2013 | 70 | 2013 |