| IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states F Maseras, K Morokuma Journal of Computational Chemistry 16 (9), 1170-1179, 1995 | 2146 | 1995 |
| Proton abstraction mechanism for the palladium-catalyzed intramolecular arylation D García-Cuadrado, AAC Braga, F Maseras, AM Echavarren Journal of the American Chemical Society 128 (4), 1066-1067, 2006 | 824 | 2006 |
| Proton-abstraction mechanism in the palladium-catalyzed intramolecular arylation: substituent effects D García-Cuadrado, P De Mendoza, AAC Braga, F Maseras, ... Journal of the American Chemical Society 129 (21), 6880-6886, 2007 | 574 | 2007 |
| 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 | 547 | 2015 |
| Computational characterization of the role of the base in the Suzuki− Miyaura cross-coupling reaction AAC Braga, NH Morgon, G Ujaque, F Maseras Journal of the American Chemical Society 127 (25), 9298-9307, 2005 | 466 | 2005 |
| A DFT study of the full catalytic cycle of the Suzuki− Miyaura cross-coupling on a model system AAC Braga, G Ujaque, F Maseras Organometallics 25 (15), 3647-3658, 2006 | 452 | 2006 |
| Direct arylation of arene C− H bonds by cooperative action of NHCarbene− ruthenium (II) catalyst and carbonate via proton abstraction mechanism I Özdemir, S Demir, B Cetinkaya, C Gourlaouen, F Maseras, C Bruneau, ... Journal of the American Chemical Society 130 (4), 1156-1157, 2008 | 412 | 2008 |
| Computational perspective on Pd-catalyzed C–C cross-coupling reaction mechanisms M Garcia-Melchor, AAC Braga, A Lledos, G Ujaque, F Maseras Accounts of chemical research 46 (11), 2626-2634, 2013 | 399 | 2013 |
| Transition metal polyhydrides: from qualitative ideas to reliable computational studies F Maseras, A Lledós, E Clot, O Eisenstein Chemical Reviews 100 (2), 601-636, 2000 | 393 | 2000 |
| Merging Sustainability with Organocatalysis in the Formation of Organic Carbonates by Using CO2 as a Feedstock CJ Whiteoak, A Nova, F Maseras, AW Kleij ChemSusChem 5 (10), 2032-2038, 2012 | 334 | 2012 |
| Redox non-innocent ligand controls water oxidation overpotential in a new family of mononuclear Cu-based efficient catalysts P Garrido-Barros, I Funes-Ardoiz, S Drouet, J Benet-Buchholz, F Maseras, ... Journal of the American Chemical Society 137 (21), 6758-6761, 2015 | 311 | 2015 |
| C− C reductive elimination in palladium complexes, and the role of coupling additives. A DFT study supported by experiment M Perez-Rodriguez, AAC Braga, M Garcia-Melchor, MH Perez-Temprano, ... Journal of the American Chemical Society 131 (10), 3650-3657, 2009 | 222 | 2009 |
| Scope and challenge of computational methods for studying mechanism and reactivity in homogeneous catalysis JN Harvey, F Himo, F Maseras, L Perrin Acs Catalysis 9 (8), 6803-6813, 2019 | 210 | 2019 |
| Metal–arene interactions in dialkylbiarylphosphane complexes of copper, silver, and gold P Pérez‐Galán, N Delpont, E Herrero‐Gómez, F Maseras, AM Echavarren Chemistry–A European Journal 16 (18), 5324-5332, 2010 | 209 | 2010 |
| [(NHC)AuI]‐Catalyzed Formation of Conjugated Enones and Enals: An Experimental and Computational Study N Marion, P Carlqvist, R Gealageas, P De Frémont, F Maseras, SP Nolan Chemistry–A European Journal 13 (22), 6437-6451, 2007 | 201 | 2007 |
| Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls AAC Braga, NH Morgon, G Ujaque, A Lledós, F Maseras Journal of organometallic chemistry 691 (21), 4459-4466, 2006 | 198 | 2006 |
| Application of the New “Integrated MO + MM” (IMOMM) Method to the Organometallic Reaction Pt(PR3)2 + H2 (R = H, Me, t-Bu, and Ph) T Matsubara, F Maseras, N Koga, K Morokuma The Journal of Physical Chemistry 100 (7), 2573-2580, 1996 | 191 | 1996 |
| A general mechanism for the copper-and silver-catalyzed olefin aziridination reactions: concomitant involvement of the singlet and triplet pathways L Maestre, WMC Sameera, MM Diaz-Requejo, F Maseras, PJ Pérez Journal of the American Chemical Society 135 (4), 1338-1348, 2013 | 188 | 2013 |
| A Valuable, Inexpensive CuI/N‐Heterocyclic Carbene Catalyst for the Selective Diboration of Styrene V Lillo, MR Fructos, J Ramírez, AAC Braga, F Maseras, MM Díaz‐Requejo, ... Chemistry–A European Journal 13 (9), 2614-2621, 2007 | 174 | 2007 |
| Theory does not support an osmaoxetane intermediate in the osmium-catalyzed dihydroxylation of olefins S Dapprich, G Ujaque, F Maseras, A Lledós, DG Musaev, K Morokuma Journal of the American Chemical Society 118 (46), 11660-11661, 1996 | 174 | 1996 |
