Feliu Maseras
Feliu Maseras
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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
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
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
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
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
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
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
Computational perspective on Pd-catalyzed C–C cross-coupling reaction mechanisms
M García-Melchor, AAC Braga, A Lledós, G Ujaque, F Maseras
Accounts of chemical research 46 (11), 2626-2634, 2013
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
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
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
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
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
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
[(NHC) Au-I]-catalyzed formation of conjugated enones and enals: An experimental and computational study
N Marion, P Carlqvist, R Gealageas, P De Frémont, F Maseras, S Nolan
Chemistry-a European Journal 13 (22), 6437-6451, 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
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
Catecholborane bound to titanocene. Unusual coordination of ligand σ-bonds
JF Hartwig, CN Muhoro, X He, O Eisenstein, R Bosque, F Maseras
Journal of the American Chemical Society 118 (44), 10936-10937, 1996
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
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
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