Institut de Química Computacional i Catàlisi (2013- )

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.


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Recent Submissions

Development of flexible cavitand receptors based on calix[5]arene. Rational design, synthesis and study of their properties 

Álvarez Yebra, Rubén (Date of defense: 2023-11-07)

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 to the rescue of transition-metal chemistry 

Martins, Frederico F. (Date of defense: 2023-10-09)

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 ...

Gold complexes based on (N,C) and (N,C,C) chelating ligands: ligand design and reactivity studies in cross-coupling catalysis 

Font Rubio, Pau (Date of defense: 2023-10-06)

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 ...

Multiscalar strategies for the characterization of engineered P450 enzymes 

Soler i Parpal, Jordi (Date of defense: 2023-09-19)

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 ...

Implementing amino acids in manganese-catalyzed biologically inspired oxidations: g-lactonization and ligand design 

Vicens Serra, Laia (Date of defense: 2023-07-18)

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 ...

Computational exploration and design of HHDH variants with novel synthetically useful functionalities 

Estévez-Gay, Miquel (Date of defense: 2023-07-07)

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 ...

Computational strategies for understanding the molecular basis of biochemical and biocatalytic processes 

Calvó-Tusell, Carla (Date of defense: 2023-06-02)

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 ...

Rhodium-catalyzed cyclization reactions of 1,5-bisallenes involving alkenes and alkynes: experimental and theoretical studies 

Vila Vadrí, Jordi (Date of defense: 2023-04-21)

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 ...

Elucidating the role of conformational dynamics of Aspergillus niger Monoamine oxidase towards enzymatic chiral amines synthesis 

Curado Carballada, Christian (Date of defense: 2023-03-13)

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 ...

Development and application of new methodologies for chemical bonding analysis 

Gimferrer Andrés, Martí (Date of defense: 2023-03-27)

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 ...

Synthesis and applications of large supramolecular nanocapsules: matryoshka-type masks, higher fullerene C84 purification and stabilization of metallic clusters and sub-nanoparticles 

Ubasart Clarà, Ernest (Date of defense: 2022-10-28)

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 ...

Computational studies of epoxide hydrolase-catalyzed ring-opening reactions 

Serrano Hervás, Eila (Date of defense: 2022-07-20)

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 ...

Carboxylic acids as directing groups for intramolecular catalytic oxidation of unactivated C(sp3)-H bonds with bioinspired catalysts 

Cianfanelli, Marco (Date of defense: 2021-12-03)

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 ...

Bioinspired ligands and model substrates for the mechanistic elucidation of oxygen activation and cross-coupling reactions mediated by first-row transition metals 

Magallón Gubau, Carla (Date of defense: 2022-05-16)

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 ...

Development of structurally and electronally versatile aminopyridine cobalt complexes for photo-(electro) reduction of water and ketones 

Call Quintana, Arnau (Date of defense: 2016-12-13)

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 ...

Supramolecular nanocapsules as platforms for molecular recognition and reactivity in confined spaces 

Fuertes Espinosa, Carles (Date of defense: 2020-07-23)

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 ...

Enzymatic and bioinspired iron oxidation chemistry: a computational study 

D'Amore, Lorenzo (Date of defense: 2021-12-10)

The oxidative activation of C(sp3)–H bonds under ambient conditions represents a challenge to modern chemistry, nevertheless it is commonly operated in Nature by various oxygenases in key metabolic transformation and ...

Computational studies oriented towards the development of a greener chemistry 

Luque Urrutia, Jesús Antonio (Date of defense: 2021-03-26)

Given the existing problem of Climate Change, we must work towards more environmentally friendly chemical processes that would help us solve it. The thesis focuses on the study of different chemical reactions involved in ...

Computational studies of the conformational landscape of allosteric and enantioselective enzymes 

María Solano, Miguel Ángel (Date of defense: 2021-02-12)

Enzymes are sophisticated biomacromolecules whose function is linked to its three-dimensional structure and conformational dynamics. Therefore, the understanding of enzyme conformational dynamics can be exploited to ...

Bioinspired metal-based oxidants: selectivity in catalytic hydroxylation of aliphatic C-H bonds and insight into the reactivity of oxoiron species 

Dantignana, Valeria (Date of defense: 2020-12-03)

Selective oxidation of C-H bonds is an important reaction, as it can disclose novel synthetic strategies to get functionalized products through efficient paths. Nonetheless, due to the inert character of C-H bonds, the use ...

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