Universitat de Girona
Now showing items 1-10 of 13
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 ...
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 ...
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 ...
The physical and chemical properties of fullerenes and nanotubes can be conveniently tuned by the attachment of different functional groups to them. Therefore, the systematic understanding of different ...
Structural isomers are molecules that have the same number and type of atoms but arranged in different manner. The isomerization energy is the energy difference between two isomers, i.e. the energy cost ...
