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 ...
Postils Ribó, Verònica (Date of defense: 2018-05-07)
In this thesis, the three constituent areas of chemistry (in agreement with Jensen's quotation in his "Introduction to Computational Chemistry" book), which are construction, transformation, and properties ...
Roldán Gómez, Steven (Date of defense: 2020-01-14)
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 ...