Departament de Química: Recent submissions
Now showing items 1-20 of 162
Extracting chemical concepts with effective fragment orbitals
ENG- The first part of the work focuses on ligands that bind to metal centers and chemical substituents. It presents new ways to measure how ligands donate or accept electrons (their donor-acceptor properties) by directly ...
Pharmaceuticals in water reclamation: prioritisation and monitoring for sustainable irrigation practices in mediterranean regions
ENG- The present doctoral thesis explores the potential risks posed by pharmaceutical compounds (PhACs) in water reuse scenarios across the Mediterranean region. The research begins with a comprehensive review of scientific ...
Getting insight into C-H functionalization and cross-coupling reactions mediated by nickel and other first-row transition metals
ENG- Unfortunately, the implementation of first-row transition metals in catalysis presents certain challenges. Often, the high complexity of reaction mechanisms, as well as the difficulty in studying key intermediates due ...
Predictive catalysis towards the transformation of C-C bonds
ENG- This thesis explores the use of computational chemistry in studying olefin metathesis reactions, a key process in organometallic catalysis. Computational chemistry aims to provide predictive insights into chemical ...
Functional cavitands as artificial enzymes: bridging computational and synthetic strategies for supramolecular catalysis and beyond
ENG- To address the limitations hindering the broader adoption of functional and expanded cavitands, this thesis combines computational studies, synthetic refinement, and novel application-driven design strategies. A central ...
Generation of theoretical DHICA melanin models for the simulation of optical spectra
ENG- In this thesis, three different approaches have been selected to assess the lack of knowledge on melanin and the relationship between its structure and properties from the fundamental point of view. First, the oxidative ...
Rational design of tryptophan synthases through conformation and correlation-based allosteric networks
ENG- Enzymes are remarkable biological catalysts that operate under mild conditions with high specificity and efficiency. The improvement of enzyme performance is often achieved through experimental methods like Directed ...
Innovative analytical methodologies based on ionic liquids to facilitate mercury determination in natural waters
ENG- The investigation presented in this thesis is focused on the design of new analytical methodologies to allow Hg preconcentration using ionic liquids (IL) incorporated in functionalized membranes or impregnated onto ...
Polymer inclusion membranes for the separation, speciation and monitoring of inorganic pollutants in natural waters
ENG- Polymer inclusion membranes (PIMs) are a type of functionalized membrane mainly composed of an extractant embedded in a polymeric matrix. These membranes are easy to prepare and are highly versatile, enabling the ...
Computational study and design of materials for photovoltaic applications
ENG- The rapid evolution of photovoltaic technologies demands the precise design of materials with tailored properties to overcome performance bottlenecks and achieve high efficiency. This thesis presents a computational ...
DFT calculations towards predictive organo/organometallic chemistry
ENG- In the early 20th century, the development of quantum mechanics laid the groundwork for analysing the mechanisms underlying chemical processes. Today, studying the mechanism of a reaction allows for intervention in ...
Asymmetric oxidative dearomatization of arenes with biologically inspired oxidation catalysts
ENG- This thesis investigates the development and application of bioinspired iron and manganese complexes as catalysts for the dearomative oxidation of non-activated arenes, focusing on epoxidation and syn-dihydroxylation ...
Exploring the use of Rh-catalyzed cyclization reactions for the functionalization of fullerenes
ENG- Fullerenes are spherical carbon allotropes formed by an even number of carbon atoms organized in twelve pentagons and a variable number of hexagons, being C60 and C70 the two most widely known fullerenes of this family ...
Decomposition of (non)linear optical properties
ENG- In the field of the decomposition of optical properties, there is a very clear issue that has to be solved: whenever one of these molecular properties is decomposed into atomic contributions or fragment contributions, ...
Development of novel computational protocols for the design of efficient enzymes
ENG- Enzymes are natural catalysts that speed up biochemical reactions efficiently, but their use in industry is often limited because they are usually specific to certain substances and reactions. Changing enzymes to work ...
Bio-inspired manganese-catalyzed asymmetric C-H oxidation: chiral pool expansion and predictive data analysis
ENG- The strategic, site, and enantioselective C-H oxygenation of aliphatic fragments holds significant appeal in organic chemistry due to the versatility of oxygen functionalities, which serve as valuable synthetic ...
Towards the conjugation of plant defence elicitor sequences, metal complexes, polyphenols and bicyclooctanes to biologically active peptides. Design, synthesis and structural elucidation
ENG- According to the estimates of the United Nations, by the end of this century the world population will exceed 10 million. In this context, society will face several challenges, one of which is food production to satisfy ...
Exploring the reactivity of in situ generated metal vinylcarbenes
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 ...
Applications of supramolecular nanocapsules: regioselective functionalization of fullerenes and molecular recognition of endohedral metallofullerenes
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 ...
Oriented external electric fields in chemistry: development and application of new methods to simulate molecular response properties and reactivity
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 ...
