Garcia Bosch, Isaac (Date of defense: 2011-12-20)
Enzymes are high-weight molecules which catalyze most of the metabolic processes in living organisms. Very often, these proteins contain one or more 1st row transition metal ions in their active center ...
Guillaumes Domènech, Laia (Date of defense: 2015-06-15)
This thesis presents different studies on hydrogen bonds that occur between two molecules. It is because of the biological importance of DNA that the base pairs, and other compounds with similar hydrogen ...
Rovira Coll, Mireia (Date of defense: 2017-03-10)
Organometallic aryl-CuIII species have been proposed as key intermediates in Ullmann-type reactions. However, such species have long remained elusive and mechanistic investigations of a plausible catalytic ...
Cassú Ponsatí, Daniel (Date of defense: 2018-04-20)
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 ...
Serrano Plana, Joan (Date of defense: 2016-07-26)
The oxidation of hydrocarbons is one of the most important processes in the chemical industry, and it is often related to highly toxic reagents that generate a big amount of undesired residues. In sharp ...
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 ...
Verkh, Yaroslav (Date of defense: 2019-01-28)
Individual hazardous chemicals and substance mixtures with synergistic toxicity ef-fects occur in the dissolved organic matter (DOM) of wastewater and negatively im-pact human health. Yet a large number ...
Ruiz-Barragán, Sergi (Date of defense: 2014-09-19)
Conical Intersections (CI) are points in Potential Energy Surfaces (PES) of two or more states that have the same energy. They are fundamental to understand photo-chemical processes. These points are ...
Clarasó Petit, Carlota (Date of defense: 2019-02-08)
Metalloenzymes are a fundamental source of inspiration for synthetic chemists. Oxidation metalloenzymes catalyze oxidation reactions with high efficiency under very mild experimental conditions exhibiting ...
Martínez López, Juan Pablo (Date of defense: 2016-11-18)
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 ...