A study by ICIQ and Ben-Gurion University reveals that deuterium source choice can steer hydrogen isotope exchange reactions along different mechanistic routes. The research combines detailed experiments with data science to uncover the importance of evaluating multiple deuterium sources.
A new nickel-based catalyst has been developed to produce valuable liquid hydrocarbons from carbon dioxide, a key component in fuels like gasoline and jet fuel. The research shows that the catalyst can selectively promote the production of branched hydrocarbons, which are ideal for high-performance fuels.
The EU-funded SUNER-C project developed a technological roadmap and community mapping tool to accelerate the transition of solar fuels and chemicals from lab to industrial applications, fostering collaboration among stakeholders and supporting the EU's carbon neutrality objectives.
Computational insights from ICIQ researchers apply Marcus theory to estimate free-energy barriers in energy transfer processes, enabling the prediction of EnT barriers and facilitating advances in photocatalysis. The asymmetric variant of the Marcus theory provides more accurate barriers for sensitization of alkenes.
Researchers developed a new computational methodology to simulate polyoxometalate (POM) formation, enabling the prediction of key factors and suitable conditions. This enhances the open-source tool POMSimulator, facilitating efficient processing of numerous speciation models.
Researchers from ICIQ have developed a novel, metal-free intramolecular C(sp3)–N bond forming protocol using hexafluoro-2-propanol (HFIP) to efficiently synthesize biorelevant cyclic molecules and nitrogen-containing heterocycles. This breakthrough enhances pharmaceuticals' biological activities.
Researchers have developed microscopic crystals that activate in the presence of light, releasing silver ions with antimicrobial activity. These silver-based micromotors move autonomously through photocatalysis, killing bacteria and providing a promising tool for environmental recovery.
ICIQ researchers observe the direct impact of external magnetic fields on the oxygen evolution reaction during water electrolysis to produce green hydrogen. The magnetic field enhances kinetics by favoring larger accumulation of active NiOOH species at the electrode surface.
Researchers from ICIQ describe a circular process to recycle biobased polycarbonates, which can contribute to a more sustainable circular economy. The study uses a multi-task catalyst to promote depolymerization and repolymerization of the polymer.
The EU-funded SUPERVAL project aims to convert post-combustion gases into valuable resources, reducing pollutants while generating chemicals. The technology involves solar-driven electrochemical conversion of CO2 into an organic molecule and transformation of NOx and N2 into ammonia.
Researchers employ DFT and NEST analysis to investigate pyrrolidinyl gold(I) complexes, revealing enhanced understanding of electronic and steric effects. The findings facilitate the design of novel chiral ligands for enantioselective reactions.
Researchers developed GAME-Net, a graph neural network that rapidly evaluates adsorption energy for large molecules like plastics and biomass. The model achieves accuracy comparable to density functional theory (DFT) while utilizing simple molecular representations.
A European consortium has achieved a world-record solar-to-fuel efficiency of over 10% in converting CO2 and H2O into sustainable fuels using sunlight. The innovative cell produces hydrogen continuously (24/7) without the use of critical raw materials.
Researchers at ICIQ have demonstrated that single molecules can retain properties even when the stimulus disappears, breaking previous expectations. This discovery has significant implications for molecular data storage and could lead to new possibilities for storing multifunctional information.
Researchers from Prof. Martin's group at ICIQ develop a new strategy to create organic molecules of pharmacological interest using ketones as alkyl cross-coupling synthons. The method provides flexibility and mild reaction conditions, making it suitable for the synthesis of various organic molecules.
The PRACE COVID-19 Fast Track Call allocated thousands of years of computer simulations to help fight COVID-19, yielding key lessons for the scientific community. Researchers across Europe used over half a billion core hours of HPC resources to tackle various aspects of the pandemic.
Researchers from ICIQ's Lloret-Fillol group have isolated and fully characterised an elusive intermediate in the Water Oxidation Reaction (WOR), a key reaction for producing atmospheric oxygen. The breakthrough provides direct evidence of the oxygen-oxygen bond formation mechanism, opening doors for efficient catalyst design.
Scientists from the Kleij group have created a new method for preparing biobased polyesters by transforming a terpene, β-elemene. The resulting polymer can be tailored through post-modification reactions to achieve desired properties.
Researchers have discovered three undesired off-cycle pathways in nickel-catalysed Negishi cross-coupling reactions, including ligand scavenging, reduction-oxidation pathways and the formation of unorthodox Ni/Zn clusters. The study provides a new understanding of the inner workings of these reactions.
The study reveals that a complex salt of bismuth hexabromide is the true active photocatalytic species involved in Bi2O3-driven atom-transfer radical addition (ATRA) reactions. This finding paves the way for more efficient and sustainable catalysis in organic transformations.
Researchers from ICIQ and IRBBarcelona have developed a synthetic carrier that can transport amino acids, such as Proline, across cell membranes. The study shows a 30-fold increase in L-Proline transport activity, opening up new possibilities for treating diseases related to amino acid metabolism.
Researchers from ICIQ's Llobet team developed a new oligomeric material as a catalyst for water oxidation, achieving unprecedented current densities. The hybrid material behaves as a rugged and powerful electro-anode, stable at neutral pH and outperforming existing materials.
Scientists create a novel, metal-free method to selectively introduce Fluor into aliphatic C-H bonds, enabling the efficient synthesis of complex fluorinated compounds. The approach combines iodine catalysis and photochemistry, offering a greener alternative to existing electrophilic fluorination methods.
Researchers developed a new method using Machine Learning technique PCA to reduce dimensionality and facilitate the discovery of heterogeneous catalysts. The model allows for rapid and accurate survey of whole reaction networks on metallic surfaces, slashing DFT calculations needed.
Researchers at ICIQ develop a new catalytic reaction that can edit the skeletons of organic molecules, enabling skeletal remodelling and circumventing long-standing challenges in metal-carbyne generation. This breakthrough expands synthetic possibilities for creating new materials or medicines.
Scientists from the López Group study Pt single atoms supported on CeO2, proposing a dynamic charge that enables CO-oxidation at 150ºC. This new concept explains the unique reactivity of activated single platinum atoms, meeting the DOE emissions challenge.
Researchers from ICIQ have found that a magnetic field can directly enhance the production of hydrogen in alkaline water splitting via electrolysis, increasing production by up to twice fold. The low-cost technology has implications for industrial applications and offers a promising solution to the pressing need for sustainable energy.
Researchers develop metal-organic frameworks (MOFs) with tailored defects that enhance the selective catalysis of ethylene dimerization. By simulating realistic MOF systems using computational resources, they found that unsaturated metal centers drive activity while bimetallic nature controls selectivity.
A collaboration of researchers from ICIQ and ICMAB-CSIC investigated the impact of changing Hole Transport Materials in perovskite solar cells. They found that the surfaces and interfaces created in the solar cell stack have a crucial role in functional device performances.
Scientists at ICIQ discover a novel methodology to create carbynes using visible light and photocatalysts. They use these molecules to add chiral fragments to existing compounds, accelerating the drug discovery process.
Researchers have designed a new catalyst made of cobalt and tungsten that reduces the cost of electrolytic hydrogen production by splitting water molecules at very low voltages. This process avoids the use of expensive and scarce precious metals like iridium.
A team of chemists developed a method to produce polycarbonates from limonene and CO2, replacing bisphenol-A (BPA) as a precursor. This bioplastic production approach reduces toxicity and offers a sustainable alternative for various industries.
Researchers have designed a nickel catalyst that transforms unrefined hydrocarbons and CO2 into pure fatty acids at room temperature and atmospheric pressure. This sustainable process has significant implications for the environment and could alleviate economic concerns in the production of fatty acids.
Researchers created a new family of organocatalysts that can be 'switched on' using purple LEDs, mimicking human vision's colorful light-sensitive molecule formation. The novel approach enables the formation of single-handed isomers with improved therapeutic profiles and reduced environmental impact.
ICIQ researchers develop a method to convert cyclic carbonates from CO2 into chiral amino-alcohols, used in drugs like Tamiflu and analgesics. The process uses a palladium catalyst and releases CO2, which can be reused.
Researchers at ICIQ have designed a new strategy for stereoconvergent preparation of trans-cyclopropanes from E/Z alkene mixtures. The 'radical carbenoid' method uses diiodomethane as a commercially available and easy-to-handle reagent.
Researchers at ICIQ and OSU created a new method to prepare chromium polyoxocations, overcoming a huge synthetic challenge. The study found that controlling the formation of chromium clusters is key to expanding our understanding of metal-oxide cluster crystallization.
Researchers at ICIQ and ETH have developed a new process to produce polyalcohols from biomass using two consecutive metallic catalysts featuring molybdenum and ruthenium. This method is more sustainable, cheaper, and efficient than traditional biochemical processes that require controlled temperatures, concentrations, and pH.
A-LEAF project, led by ICIQ, aims to build a photovoltaic device mimicking photosynthesis to produce clean fuels and raw materials using sunlight, water, and CO2. The project seeks to develop sustainable alternatives to fossil fuels.
Massive simulations reveal intrinsic disorder and dynamic surface rearrangements in certain polar surfaces, affecting mechanical, catalytic and sensor properties.
Researchers at ICIQ and IMDEA Nanoscience introduce a new surface-confined thermally tunable reaction pathway to selectively synthesize monomeric or low-dimensional phthalocyanine polymers. The discovery presents an interesting alternative for developing polymeric materials with technological applications.
A team of researchers at ICIQ has designed and synthesized highly selective and effective Englerin analogues that inhibit the growth of renal cancer cells. The analogues were developed using gold catalysis and exhibited potent anti-cancer activity in cell lines, offering a promising treatment option for patients with kidney cancer.
ICIQ researchers have developed a new radical route for synthesizing chiral molecules, combining enantioselective iminium ion chemistry and photoredox catalysis under mild conditions. This breakthrough could lead to more sustainable and responsible stereoselective chemistry.