Universitat de Girona
L'Institut de Química Computacional i Catàlisi (IQCC) és una unitat de referència mundial en química computacional i catàlisi que té com a objectiu dur a terme investigacions innovadores en química predictiva per a catàlisi, amb especial atenció als processos que tenen lloc a la espai confinat.
Si sou doctor o doctora de la Universitat de Girona i voleu publicar la vostra tesi a TDX, contacteu amb tdx@udg.edu. Per a més informació consulteu les preguntes més freqüents.
One of the primary objectives in organic synthesis is to devise novel methods for converting simple and readily available compounds into more complex and functionalized structures. In this regard, transition metal-catalyzed ...
Since the discovery of fullerenes and endohedral metallofullerenes (EMFs), these spheroidal carbon cages have attracted the attention of the scientific community due to their exceptional electronic and physicochemical ...
In this PhD thesis, we explore the fundamental properties of molecules and materials that shape their behavior and potential applications in science and technology. Specifically, we focus on developing advanced computer ...
Aromaticity is a widely used concept in the prediction, design, and understanding of key aspects related to reactivity, structure, and properties of molecules. Linked to cyclic or three-dimensional molecular systems, it ...
Cavitands are macromolecules with a permanent cavity where smaller molecules or ions can be accommodated. The hydrophobic cavity of these supramolecules allows the binding of other molecules though non-covalent interactions, ...
Density functional theory (DFT) was postulated almost 60 years ago and equipped chemists with a powerful framework to simulate, in silico, the behavior of chemical systems. Despite its widespread utility, DFT methods have ...
Homogeneous reactions catalyzed by gold have mainly been developed in the past two decades, stemming from the proneness of Au(I) and Au(III) complexes to coordinate and activate carbon-carbon multiple bonds towards a ...
Enzymes are a type of proteins that help chemical reactions happen faster in living organisms. Scientists have been able to modify these enzymes using a technique called protein engineering, which allowed to increase the ...
Most of the organic molecules used in chemical industry (and their synthetic precursors) contain oxygen atoms in their structure. One of the most convenient methods for the preparation of oxygenated compounds is the ...
Enzymes are the best catalysts. They are the main catalysts in cells and have been exposed to millions of years of natural evolution by including random mutations in their sequence and posterior selection. Some enzymes ...
Enzymes are molecules that play a crucial role in many biological and chemical processes. To understand how they work and how to design enzymes with specific functions, it is important to study their molecular structure ...
The development of novel catalytic methodologies involving the formation of carbon – carbon/heteroatom bonds to produce cyclic systems constitutes a field of great interest in the modern synthetic organic chemistry. Over ...
Enzymes have evolved through years until becoming great catalysts that present high selectivity, specificity, and activity. Initially, enzymes were understood as static (bio)molecular structures capable of accelerating ...
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 development of computational ...
The development of supramolecular assemblies with big cavities is important to recognize specific guests or infer a chemo- or regioselective chemistry, in analogy to natural enzymes. The objective of this thesis was to ...
Chiral 1,2-amino alcohols are motifs widely present in different high valuable biologically active compounds. Many synthetic and enzymatic routes have been developed for producing optically active amino alcohols starting ...
In this thesis we developed a protocol for the intramolecular oxidation of prochiral secondary C-H bonds in which carboxylic acids, acting as directing groups for the oxidant species, promoted a highly site-selective and ...
Nowadays, one of the main goals in organic chemistry and fine industry is the development of new synthetic methodologies for the preparation of life-relevant products in a sustainable manner. The use of first-row ...
The increasing need for more efficient synthetic methods and sustainable processes for fuel and high-value organic molecules production can be seen as one of the major challenging goals for the future. Nature has developed ...
The use of self-assembly to bring simple building blocks together into complex product, has led to the preparation of an increasing number of sophisticated and functional 3D supramolecular nanocapsules. By understanding ...
