Institut Català d'Investigació Química (ICIQ): Recent submissions
Now showing items 41-60 of 1286
Control of Si and Z/E Stereochemistry via Si-Enantioconvergent and Z/E-Selective Catalysis
Optical isomerism at stereogenic centers and geometrical isomerism in alkenes are foundational concepts in stereochemistry. Achieving precise control over Z and E configurations in alkene synthesis has long posed a significant ...
Evaluating the transfer learning from metals to oxides with GAME-Net-Ox
The estimation of the strength of the bond of adsorbates on the surface is key to the design of novel materials for heterogeneous catalysis. Machine learning (ML) methodologies have proven effective in rapidly and accurately ...
Multi-modal contrastive learning for chemical structure elucidation with VibraCLIP
Identifying molecular structures from vibrational spectra is central to chemical analysis but remains challenging due to spectral ambiguity and the limitations of single-modality methods. While deep learning has advanced ...
Chapter Four - Recent advances in Ni-catalyzed functionalization of strong C−O and C−H bonds
While extensive research on palladium catalysis has made a toolbox available to the synthetic chemist, nickel catalysis has recently offered innovative tactics and new chemical space that would otherwise by beyond reach ...
Tri-tert-butyl arylamine zinc phthalocyanine derivatives as p-type self-assembled molecules for efficient perovskite solar cells
Self-assembled monolayers (SAMs) offer a promising alternative to conventional charge-selective contacts in perovskite solar cells by effectively tuning the interface to enhance device performance. This work presents the ...
Data as a Key Resource in Catalysis: A Community Account
The deployment of artificial intelligence (AI) is transforming the scientific fields central to interdisciplinary catalysis research. By enabling more effective use of data, AI (including simpler machine learning and data ...
Cu–ZnO Core–Shell Structures for CO2 Hydrogenation to Methanol: Insights into Reactivity and Deactivation under High-Pressure Conditions
Methanol is a valuable chemical energy carrier and C1 feedstock, with significant research efforts directed toward its production via CO2 hydrogenation. Here, we report a surfactant-free, non-aqueous synthesis of Cu–ZnO ...
Domino Synthesis of Functionalized Cyclic Acetals From Organic Carbonates
We report a method for the base-mediated transformation of ether-tethered acrylic ester-based cyclic carbonates into functionalized cyclic acetals. The protocol builds on the use of hydroxyalkyl-substituted cyclic carbonates ...
Solvent-free crosslinking of Hydroxypropyl cellulose via esterification: Towards green bioplastics
Resource depletion, waste management, and climate change drives innovation towards bioplastics. Among the renewable cellulose derivatives, hydroxypropyl cellulose (HPC) stands out for its biocompatibility, ease of processing, ...
Site-Selective Peptide and Protein Functionalization with Cyclopropenium Cations
In the realm of organic chemistry, carbocations play a pivotal role as highly reactive intermediates in the synthesis of complex molecules. While cyclase enzymes construct terpenoid natural products through carbocation ...
Dual Catalytic Enantioconvergent Carbamoylation of Aziridines
Herein, we disclose an enantioconvergent carbamoylation of racemic aziridines enabled by a dual catalytic strategy. The method offers a new entry point to highly enantioenriched β-amino amides from simple precursors and ...
Multi-modal contrastive learning for chemical structure elucidation with VibraCLIP
Identifying molecular structures from vibrational spectra is central to chemical analysis but remains challenging due to spectral ambiguity and the limitations of single-modality methods. While deep learning has advanced ...
Charting the influence of deuterium sources in hydrogen isotope exchange using a cobalt(III) catalytic platform
Directed hydrogen isotope exchange strategies have become an essential tool for accessing isotopically labelled organic scaffolds and interrogating the mechanisms of transition metal-catalysed C–H activation. However, the ...
Reducing rotatable bonds in one substrate accelerates a bimolecular Diels–Alder reaction in a bis-calix[4]pyrrole cage
We report the quantitative self-assembly of an endohedrally functionalized octa-imine cage from two calix[4]pyrrole scaffolds via dynamic covalent chemistry. The cavity combines size and shape complementarity with enzyme-like ...
Carbonate anions and radicals induce interfacial water ordering in CO2 electroreduction on gold
Interfacial hydration layers critically determine energy and chemical conversion processes, notably influencing the kinetics of electrocatalytic reactions. Fundamental mechanisms of reactions such as CO2 electroreduction ...
A thorough assessment of mineral carbonation of steel slag and refractory waste
Escalating industrial CO2 emissions necessitate innovative carbon capture and utilization strategies. This study explores the potential of mineral-carbonation of steelmaking slags, particularly White Slag (WS) and various ...
Introduction to Digital Catalysis
Catalysis Science & Technology, Evgeny Pidko and Núria López would like to acknowledge Weixue Li for their contributions to the Digital Catalysis themed collection as a Guest Editor. This article is part of the themed ...
Polyethylene hydrogenolysis to liquid products over bimetallic catalysts with favorable environmental footprint and economics
Assessing the sustainability of plastic chemical recycling requires realistic feedstocks and catalysts designed within sustainability-led frameworks (Plastic-to-X). We link catalyst design and systems analysis to study ...
The case against hole injection through SAMs in perovskite solar cells
Self-assembled molecules (SAMs) are widely used as hole-selective contacts in perovskite solar cells (PSCs). They are traditionally designed to facilitate charge injection by aligning their highest occupied molecular orbital ...
Conformational change-based electrochemical biosensor for the simple and highly selective detection of miRNA in whole serum
MicroRNAs (miRNAs) have emerged as powerful biomarkers for early-stage disease detection and prognosis support. However, their reliable quantification in complex biological fluids remains a significant challenge. Here, we ...
