• Computational studies oriented towards the development of a greener chemistry 

  Luque Urrutia, Jesús Antonio (Date of defense: 26-03-2021)

  Given the existing problem of Climate Change, we must work towards more environmentally friendly chemical processes that would help us solve it. The thesis focuses on the study of different chemical reactions involved in ...
• Computational studies of the conformational landscape of allosteric and enantioselective enzymes 

  María Solano, Miguel Ángel (Date of defense: 12-02-2021)

  Enzymes are sophisticated biomacromolecules whose function is linked to its three-dimensional structure and conformational dynamics. Therefore, the understanding of enzyme conformational dynamics can be exploited to ...
• Bioinspired metal-based oxidants: selectivity in catalytic hydroxylation of aliphatic C-H bonds and insight into the reactivity of oxoiron species 

  Dantignana, Valeria (Date of defense: 03-12-2020)

  Selective oxidation of C-H bonds is an important reaction, as it can disclose novel synthetic strategies to get functionalized products through efficient paths. Nonetheless, due to the inert character of C-H bonds, the use ...
• Computational mechanistic studies of C-H and C-X activated organometallic species with first-row transition metals 

  Roldán Gómez, Steven (Date of defense: 14-01-2020)

  During the last decades, computational chemistry has become a resourceful tool in the quest to understand and predict the mechanism and the reactivity of chemical systems. This is especially true in the area of ...
• First row transition metal carbenes: from supporting ligands to organic reactive fragments 

  Rodríguez Serrat, Mònica (Date of defense: 27-09-2019)

  In the last decades, carbenes have shown a huge potential and versatility in organometallic and organic chemistry. In each of these fields, first row transition metal chemistry is less developed than noble metal complexes. ...

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