Feliu Maseras

Overview

Best Publications

• IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

  Feliu Maseras;Feliu Maseras;Keiji Morokuma

  2140
  Citations

• Proton abstraction mechanism for the palladium-catalyzed intramolecular arylation.

  Domingo García-Cuadrado;Ataualpa A. C. Braga;Feliu Maseras, ,† and;Antonio M. Echavarren

  815
  Citations

• Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform

  M. Álvarez-Moreno;C. de Graaf;N. López;F. Maseras

  608
  Citations

• Proton-abstraction mechanism in the palladium-catalyzed intramolecular arylation: substituent effects.

  Domingo García-Cuadrado;Paula de Mendoza;Ataualpa A. C. Braga;Feliu Maseras, ,† and

  560
  Citations

• A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System

  Ataualpa A. C. Braga;Gregori Ujaque;Feliu Maseras

  464
  Citations

• Computational characterization of the role of the base in the Suzuki-Miyaura cross-coupling reaction.

  Ataualpa A C Braga;Nelson H Morgon;Gregori Ujaque;Feliu Maseras

  447
  Citations

• Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

  Max García-Melchor;Ataualpa A. C. Braga;Agustí Lledós;Gregori Ujaque

  427
  Citations

• Direct Arylation of Arene C−H Bonds by Cooperative Action of NHCarbene−Ruthenium(II) Catalyst and Carbonate via Proton Abstraction Mechanism

  Ismail Ozdemir;Serpil Demir;Bekir Cetinkaya;Christophe Gourlaouen

  416
  Citations

• Transition Metal Polyhydrides: From Qualitative Ideas to Reliable Computational Studies†

  Feliu Maseras;Agusti Lledós;Eric Clot;Odile Eisenstein

  389
  Citations

• Merging Sustainability with Organocatalysis in the Formation of Organic Carbonates by Using CO2 as a Feedstock

  Christopher J. Whiteoak;Ainara Nova;Feliu Maseras;Arjan W. Kleij

  352
  Citations

• Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts.

  Pablo Garrido-Barros;Ignacio Funes-Ardoiz;Samuel Drouet;Jordi Benet-Buchholz

  330
  Citations

• C-C reductive elimination in palladium complexes, and the role of coupling additives. A DFT study supported by experiment.

  Martín Pérez-Rodríguez;Ataualpa A. C. Braga;Max Garcia-Melchor;Mónica H. Pérez-Temprano

  209
  Citations

• Metal-arene interactions in dialkylbiarylphosphane complexes of copper, silver, and gold.

  Patricia Pérez‐Galán;Nicolas Delpont;Elena Herrero‐Gómez;Feliu Maseras

  204
  Citations

• A general mechanism for the copper- and silver-catalyzed olefin aziridination reactions: concomitant involvement of the singlet and triplet pathways.

  Lourdes Maestre;W. M. C. Sameera;M. Mar Díaz-Requejo;Feliu Maseras

  196
  Citations

• Application of the New “Integrated MO + MM” (IMOMM) Method to the Organometallic Reaction Pt(PR3)2 + H2 (R = H, Me, t-Bu, and Ph)

  Toshiaki Matsubara;Feliu Maseras;Nobuaki Koga;Keiji Morokuma

  195
  Citations

• [(NHC)AuI]-Catalyzed Formation of Conjugated Enones and Enals: An Experimental and Computational Study

  Nicolas Marion;Peter Carlqvist;Ronan Gealageas;Pierre de Frémont

  195
  Citations

• Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls

  Ataualpa A.C. Braga;Nelson H. Morgon;Gregori Ujaque;Agustí Lledós

  193
  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

• A Valuable, Inexpensive CuI/N-Heterocyclic Carbene Catalyst for the Selective Diboration of Styrene

  Vanesa Lillo;Manuel R. Fructos;Jesús Ramírez;Ataualpa A. C. Braga

  173
  Citations

• Catecholborane Bound to Titanocene. Unusual Coordination of Ligand σ-Bonds

  John F. Hartwig;and Clare N. Muhoro;Xiaoming He;Odile Eisenstein

  172
  Citations