Now showing items 11-30 of 48
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 ...
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 ...
Castro Aguilera, Abril Carolina (Date of defense: 2017-11-17)
Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable structural tool in the modern analytical arsenal of chemists and structural biologists. The present thesis is a computational study of the NMR shift constants ...
Artigas Ruf, Albert (Date of defense: 2020-01-31)
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. However, in order ...
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 ...
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 ...
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, ...
Canta i Roldós, Mercè (Date of defense: 2014-07-29)
Catalytic oxidation reactions of hydrocarbons that occur in the active site of metalloenzymes exhibit high efficiency and exquisite regio- and stereoselectivity under mild experimental conditions. We describe the efficient ...
Ramos Cordoba, Eloy (Date of defense: 2014-04-11)
This thesis focuses in the development and application of new tools for the analysis of the electron distribution in molecules, focusing on the concepts of local spins, and oxidation state. The thesis can be divided into ...
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 ...
El Bakouri El Farri, Ouissam (Date of defense: 2017-11-22)
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 living systems. ...
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 ...
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 ...
Escayola Gordils, Sílvia (Date of defense: 2024-05-14)
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 ...
Rodríguez Serrat, Mònica (Date of defense: 2019-09-27)
In the last decades, carbenes have shown a huge potential and versatility in organometallic and organic chemistry. In each of these fields, first row transition metal chemistry is less developed than noble metal complexes. ...
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 ...
Serra Parareda, Jordi (Date of defense: 2018-06-21)
Most of the different homogeneous reactions catalyzed by gold have been developed in the past fifteen years and stem from the ability of both Au(I) and Au(III) complexes to coordinate and activate multiple carbon-carbon ...
Cussó Forest, Olaf (Date of defense: 2016-06-20)
Asymmetric epoxidation is one of the most important reactions in synthetic organic chemistry, because chiral epoxides act as versatile electrophiles which can be converted in a number of interesting and useful chiral ...
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 ...
Codolà Duch, Zoel (Date of defense: 2014-07-11)
Harness light from the sun is one of the 21st century’s major goals towards the substitution of fossil fuels for a renewable source of energy. Sustainable production of highly energetic molecules using sunlight as energy ...