This volume shows readers how theoretical calculations are used to determine, elucidate and propose mechanisms for Pd-catalyzed C-C cross-coupling reactions.

Nominated as an Outstanding Ph.D. thesis by the Universitat Autónoma de Barcelona, Spain The author's research has been honored with several national and international scientific awards: the Catalan Chemical Society award (Premi St. Jordi 2009) for the best undergraduate thesis in Chemistry, the short presentation award at the IV School on Organometallic Chemistry Marcial Moreno Mañas (Santiago de Compostela, 2011), and the poster award at the Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC) (Santiago de Compostela, 2011) The author's research has been published in 8 articles (as of May 2013) in top peer-reviewed journals such as Angewandte Chemie International Edition, Journal of American Chemical Society, Chemistry - A European Journal, etc. and 2 book chapters The author's articles have been cited more than 80 times (as of May 2013) Includes supplementary material: sn.pub/extras

Inhalt
General introduction.- Computational methods.- Objectives.- The Negishi reaction mechanism.- The Cu-free Sonogashira reaction mechanism.- An asymmetric Suzuki-Miyaura reaction mechanism.- General conclusions.