Institut de Química Computacional i Catàlisi (2013- ): Recent submissions
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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 ...
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 ...
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 ...
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 ...
Exploring the boundaries of aromaticity through computational analysis of excited states and complex molecular topologies
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
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
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
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
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
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
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
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
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 ...
