Ramos Cordoba, Eloy (Date of defense: 2014-04-11)
This thesis focuses in the development and application of new tools for the analysis of the electron distribution in molecules, focusing on the concepts of local spins, and oxidation state. The thesis ...
Asturiol Bofill, David (Date of defense: 2010-02-05)
En aquesta tesi he estudiat l'efecte de l'error de superposició de base (BSSE) en la planaritat d'algunes molècules. He observat que l'ús d'alguns mètodes de càlcul amb determinades funcions de base ...
Díaz i Cirac, Anna (Date of defense: 2011-07-01)
This PhD thesis is the result of the combination of experimental and computational techniques with the aim of understanding the mechanism of action of de novo cyclic decapeptides with high antimicrobial ...
Gimferrer Andrés, Martí (Date of defense: 2023-03-27)
In the last decades, electronic structure methods have been crucial for chemists to achieve deeper insight into chemistry itself and to make predictions before performing the actual experiments. The ...