Small molecule activation is one of the Holy Grials in Chemistry. Indeed, the importance of these transformations is globally recognized due to their key role in climate change or energy storage. Molecules such as O2, H2, H2O, N2, CO2 or CH4 are abundant, readily accessible and potential renewable chemical feedstocks. However, their activation is problematic […]
FPI Fellowship – Cristina Maquilon
FPI Fellowship – Alba Villar
FPI Fellowship – Andrea Rivoli
Activación de moléculas pequeñas: Diseño y desarrollo de reacciones sostenibles basadas en conocimiento fundamental
Flow-Chemistry to discover Novel antibiotics against multi-drug resitant bacteria
Infectious diseases are still among the top 10 causes of death worldwide and Antimicrobial Resistance may cause an estimate of >300 million premature deaths and cost up to 100 trillion to the global economy by 2050. This so-called antibiotic resistance crisis may become a realistic scenario in the near future if no new antibiotic classes […]
Sistemas de flujo continuo inteligente utilizando catalizadores impresos en 3D
3D printing techniques have been postulated as one of the potential key technology, although its application in catalysis research is not well stablished. On the other hand, the fast and effective development of new molecules/drugs requires the development of innovative and effective methodologies. In that sense, synthetic processes using continuous flow represent a novel area […]
FPI Fellowship – Pau Sarró
New Carbon Reactivity Rules
The major goal of this application is to develop the catalytic generation of conceptually-novel carbyne equivalents and related species, and to study their reactivity towards carbon-hydrogen bonds. The catalytic activation of designed sources will reveal new reactivity rules at carbon that chemists have been missing, not only in the design and discovery of new chemical […]
Novel (photo)electrochemical strategies for the transformation of renewable energy sources into sustainable energy vectors
Water is a vastly preferred source for hydrogen, one of the most promising green fuels for the establishment of a sustainable and environmentally friendly energy cycle. This close cycle would work through the use of renewable energy for splitting water into its components: oxygen and hydrogen; and then extracting the stored energy recombining them back […]
Simulations of Materials with applications in Energy and Catalysis
The SIMATEC project is devoted to the use of theoretical methods based on Density Functional Theory coupled to microkinetic models and the computational hydrogen electrode to understand, describe and predict new materials of interest in catalysis and electrocatalytic processes aimed at reducing the energy consumption and improving their sustainability. The specific objectives of the project […]
Nickel-catalyzed bond-forming reactions with native functional groups
Over the last century, cross-coupling reactions have had a transformative impact in synthetic organic chemistry. Indeed, the high chemoselectivity achieved when coupling nucleophilic fragments (boronic acids, organozincs, Grignard reagents, etc) with electrophilic counterparts (typically aryl or alkyl halides) has contributed to the full adoption of these methods in both industrial and academic laboratories. Practicality and […]
Desarrollo de Procesos en Flujo Continuo para la Indústria Químico Farmacéutica
Diseño de herramientas catalíticas enantioselectivas: aplicación a la preparación de moléculas bioactivas y a la valorización de materias primas derivadas del petróleo.
Diseño de sistemas de oxidación basados en haluros para la formación de enlaces C-N
We propose the development of new redox active catalysis for the selective oxidative amination of various hydrocarbon compounds such as alkanes and alkenes. The envisioned transformations include C-H amination and diamination reactions. They constitute a further development of our recent expertise on halide mediated amination reactions. Our project aims for the realisation of a conceptually […]
Transferencia monoelectrónica y tratamientos estadísticos en catálisis homogénea computacional
A more efficient use of natural resources and feedstocks demands a more efficient chemical industry. The improvement of catalytic processes is an important tool for reaching this goal. New processes will ideally lead to the same products, but with fewer undesired side products and under more benign conditions. The design of new catalytic processes can […]
Abordando Actividad Compleja desde la Química Computacional
Computational chemistry has reached such a degree of maturity that studies that just 5 years ago were a milestone are now routine. New chemical reactions that seem simple usually hide complex mechanisms, multiple reaction paths, and subtle effects that challenge theoretical models. Molecular metal oxides in aqueous solution involve condensation and self-assembling reactions, as well […]
Contenedores moleculares y supramoleculares basados en calix[4]pirroles aril-extendidos y super aril-extendidos: estudios fundamentales y aplicaciones
The overarching aim of the present project is the synthesis and the study of the applications of molecular containers/receptors that possess polar interiors derived from the use of aryl-extended calix[4]pyrrole units. First, we propose the synthesis of containers / receptors with covalent structure (cavitands), as well as self-assembled analogs through the use of covalent reversible […]
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