Recent Submissions

Functional cavitands as artificial enzymes: bridging computational and synthetic strategies for supramolecular catalysis and beyond 

Lopez Coll, Ricard (Date of defense: 2025-07-31)

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 

Bosch i Coch, Daniel (Date of defense: 2025-07-28)

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 

Duran Rebenaque, Cristina (Date of defense: 2025-06-12)

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 

Elias Estañol, Gemma (Date of defense: 2019-07-29)

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 

Alcalde Saña, Berta (Date of defense: 2025-05-16)

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 

George, Gibu (Date of defense: 2025-04-25)

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 

Tomasini, Michele (Date of defense: 2025-04-24)

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 

Choukairi Afailal, Najoua (Date of defense: 2025-03-18)

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 

Castanyer Caballé, Cristina (Date of defense: 2025-01-14)

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 

Montilla Busquets, Marc (Date of defense: 2024-10-22)

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 

Casadevall Franco, Guillem (Date of defense: 2024-09-13)

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 

Palone, Andrea (Date of defense: 2024-07-30)

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 

Riesco-Llach, Gerard (Date of defense: 2024-07-16)

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 

Díaz Jiménez, Àlex (Date of defense: 2024-07-15)

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 

Pujals Crusat, Míriam (Date of defense: 2024-06-14)

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 

Besalú Sala, Pau (Date of defense: 2024-05-20)

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 ...

Exploring the boundaries of aromaticity through computational analysis of excited states and complex molecular topologies 

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 ...

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, ...

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 ...