Universitat de Girona
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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 ...
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 ...
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 ...
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 ...
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 ...
Fullerenes are a group of spherical molecules with outstanding 2/1 physicochemical properties that make them important materials in a variety of fields, ranging from biomedicine to photovoltaics. ...
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 ...
The [2+2+2] cycloaddition reaction involves the formation of three carbon-carbon bonds in one single step using alkynes, alkenes, nitriles, carbonyls and other unsaturated reagents as reactants. This ...
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 ...
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 ...
