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Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 14, 2024
Noncovalent Interactions in Palladium(II)-Catalyzed Meta-Selective C-H Functionalization: Mechanistic Insights and Origins of RegioselectivityDaniel A S Oliveira, Ataualpa A C BragaJournal of the American Chemical Society|June 23, 2005
Computational characterization of the role of the base in the Suzuki-Miyaura cross-coupling reactionAtaualpa A C Braga, Nelson H Morgon, Gregori Ujaque, et al.The Journal of Physical Chemistry. A|July 7, 2025
Energetic Origins of the Hydrogen-Bond Redshift: IQA Partitioning of Normal Mode Force ConstantsLeonardo J Duarte, Erick H S Alves, Ataualpa A C BragaJournal of the American Chemical Society|January 26, 2006
Proton abstraction mechanism for the palladium-catalyzed intramolecular arylationDomingo García-Cuadrado, Ataualpa A C Braga, Feliu Maseras, et al.Physical Chemistry Chemical Physics : PCCP|January 29, 2025
A protocol for the investigation of the intramolecular vibrational energy redistribution problem: the isomerization of nitrous acid as a case of studyLeonardo J Duarte, Cláudio M Nunes, Rui Fausto, et al.Journal of Molecular Modeling|April 30, 2024
Palladium(II)-catalyzed annulation of N-methoxy amides and arynes: computational mechanistic insights and substituents effectsErick H S Alves, Daniel A S Oliveira, Ataualpa A C BragaScientific Reports|October 15, 2024
Amplifying the photovoltaic properties of tetrathiafulvalenes based materials by incorporation of small acceptors: a density functional theory approachMuhammad Khalid, Ayesha Tariq, Ataualpa A C Braga, et al.Journal of Molecular Modeling|September 14, 2022
Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approachLucas W de Lima, Sara Figueirêdo de Alcântara Morais, Ataualpa A C BragaAccounts of Chemical Research|July 16, 2013
Computational perspective on Pd-catalyzed C-C cross-coupling reaction mechanismsMax García-Melchor, Ataualpa A C Braga, Agustí Lledós, et al.The Journal of Physical Chemistry. A|September 23, 2009
Vinyl acetate synthesis on homogeneous and heterogeneous Pd-based catalysts: a theoretical analysis on the reaction mechanismsJosé J Plata, Mónica García-Mota, Ataualpa A C Braga, et al.Pageof 6