Browsing Institut de Química Computacional i Catàlisi (2013- ) by Title

Now showing items 41-46 of 46

Structure and hydrogen dynamic behavior in proton sponge cations and organometallic complexes

Horbatenko, Yevhen (Date of defense: 2013-12-13)

This thesis focuses on the study of hydrogen dynamic behavior in a series of proton sponge cations as well as in bis(silyl)hydride organometallic complexes. To understand the dynamic behavior, a new tool, i.e. the ...

Structure and reactivity of endohedral (metallo)fullerenes

García Borràs, Marc (Date of defense: 2015-05-29)

It all started in 1985, when Kroto, Smalley and Curl discovered by serendipity a new carbon allotrope. They synthesized for the first time the C60 molecule, and named it as ”Buckminsterfullerene”, because of the similarity ...

Supramolecular nanocapsules as platforms for molecular recognition and reactivity in confined spaces

Fuertes Espinosa, Carles (Date of defense: 2020-07-23)

The use of self-assembly to bring simple building blocks together into complex product, has led to the preparation of an increasing number of sophisticated and functional 3D supramolecular nanocapsules. By understanding ...

Synthesis and applications of large supramolecular nanocapsules: matryoshka-type masks, higher fullerene C84 purification and stabilization of metallic clusters and sub-nanoparticles

Ubasart Clarà, Ernest (Date of defense: 2022-10-28)

The development of supramolecular assemblies with big cavities is important to recognize specific guests or infer a chemo- or regioselective chemistry, in analogy to natural enzymes. The objective of this thesis was to ...

Synthesis of molecular nanocapsules for supramolecular host-guest chemistry and enzyme-like catalysis

García Simón, Cristina (Date of defense: 2015-04-10)

Coordination-driven self-assembly has led to the realization of an increasing number of elegant and sophisticated functional structures, the structural complexity of which would be difficult to achieve using conventional ...

Theoretical study of water oxidation and reduction mechanisms by aminopyridine first row transition metal catalysts

Acuña-Parés, Ferran (Date of defense: 2016-07-20)

One of the major current scientific goals is the development of renewable energy sources. An effective alternative to fossil fuels consists in the conversion of the sunlight energy into chemical fuels. The molecular hydrogen ...