• 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. ...
• Cyclization reactions for the functionalization of fullerenes: experimental and theoretical studies 

  Artigas Ruf, Albert (Date of defense: 31-01-2020)

  Fullerenes are a group of spherical molecules with outstanding 2/1 physicochemical properties that make them important materials in a variety of fields, ranging from biomedicine to photovoltaics. However, in order ...

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