Universitat de Girona
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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 ...
El coneixement de la superfície d'energia potencial (PES) ha estat essencial en el món de la química teòrica per tal de discutir tant la reactivitat química com l'estructura i l'espectroscòpia molecular. ...
Des del seu descobriment, a la molècula C60 se li coneixen una varietat de derivats segons el tipus de funcionalització amb propietats fisicoquímiques específiques de gran interès científic. Una sel·lecció ...
La present tesi doctoral s'emmarca dins el camp de la química teòrica i<br/>computacional. El primer objectiu, que va ser el de partida, consistia a veure si els índexos<br/>bielectrònics derivats de ...
Interactions between electrons determine the structure and properties of matter from molecules to solids. Therefore, the understanding of the electronic structure of molecules will enable us to extract ...
Transition metal-catalysed [2+2+2] cycloaddition reactions involving unsaturated substrates represent one of the most elegant methods in organic chemistry to prepare functionalised cyclic compound. This ...
In this thesis, we focused on the alternative methodologies that are based on the reconstruction of density matrices. While in DFT several benchmarks can be found in the literature, for the rest of ...
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 ...
En aquesta tesi s'han estudiat mecanismes de reaccions de cicloanulació en carbens de Fischer a través de mètodes teòrics, concretament fent servir el nivell de teoria B3LYP/(Wachters' basis / 6-31G**). ...
Aromaticity is a key concept in chemistry, used by chemists to explain the structure, stability, and reactivity of many compounds. Aromatic compounds are present in industrial processes as well as in ...
