News

PhD defense Steven Roldán

Next Tuesday (14th of January, 10.30h, Aula Magna, Faultat de Ciències) will take place the defense of the doctoral thesis of Steven Roldán titled “Computational Mechanistic Studies of C-H and C-X Activated Organometallic Species with First-row Transition Metals” supervised by Dr Xavi Ribas and Dr. Josep M. Luis from IQCC We wish him good luck

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Sequential Oxidation and C-H Bond Activation at a Gallium(I) Center

In situ oxidation of the GaI compound NacNacGa by either N2O or pyridine oxide results in the generation of a labile monomeric oxide, NacNacGa(O), which can easily cleave the C?H bonds of aliphatic and aromatic substrates featuring good donor sites. The products of this reaction are gallium organyl hydroxides. DFT calculations show that these reactions

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IQCC Forum: Xmas 2019 edition

Next Thursday, 19 december, 10.30-13.15h, will take place the Christmas edition of the IQCC Forum, a quarterly meeting-place where high-quality science will be discussed. The IQCC Forum provides the opportunity for young researchers (and more advanced researchers) to present their work to a wide audience. This will lead to better knowledge of the work that is being

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Understanding the bottlenecks of the reduction of carbon dioxide

The burning of fossil fuels is causing a global climatic emergency. In order to solve this crisis, it is very important to improve the efficiency of the production of renewable energies by transforming carbon dioxide into carbon-based fuels. Recently, IQCC researcher Josep M. Luis in collaboration with ICIQ’s Lloret group, determined the mechanism and bottlenecks

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Unraveling mechanisms of cobalt-catalyzed C-H nitration

Previously, an unexpected Co-catalysed remote C-H nitration of 8-aminoquinolinamide compounds was developed. This report provided a novel reactivity for Co and was assumed to proceed through the mechanistic pathway already known for analogous Cu-catalysed remote couplings of the same substrates. In order to shed light into this intriguing, and previously unobserved reactivity for Co, a

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Supramolecular Fullerene Sponges as Catalytic Masks for Regioselective Functionalization of C60

Isomer-pure poly-functionalized fullerenes are required to boost the development of fullerene chemistry in all fields. On a general basis, multi-adduct mixtures with uncontrolled regioselectivity are obtained, and the use of chromatographic purification is prohibitively costly and time consuming, especially in the production of solar cells. Single-isomer poly-functionalized fullerenes are only accessible via stoichiometric, multistep paths

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Sílvia Osuna receives Lilly Prize for Young Investigators

Today Sílvia Osuna received the Premio Lilly Joven de Investigación 2019 at the headquarters of Lilly in Madrid, where she also delivered her award-ceremony talk “Computational enzyme evolution”. She has won the award, as already announced earlier this year, for her outstanding scientific career on enzyme design, fullerenes, and carbon materials. The Lilly Prize for Young Investigators

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IQCC Director elected as new member of Academia Europaea

Prof. Marcel Swart, director of the IQCC since 2015, was recently elected as member of Academia Europaea and received yesterday the corresponding decorations. The Academia Europaea is a pan-European Academy founded in 1988 and is composed of individual scientists and scholars from all disciplines, who are experts and leaders in their own subject areas as

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IQCC researcher participates in winning team for Hackathon SpaceApps Challenge of NASA

Last weekend in Sevilla, PhD student of Institute of Computational Chemistry and Catalysis (IQCC) Miquel Estévez with three more researchers have been awarded the best project in the category of Earth’s Oceans: Rising Water given by Hackathon SpaceApps Challenge of NASA. They have received the award for their project entitle WaterMatters based on NASA data

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Unusual through-space interactions between O-atoms mediate inverse morphochromism

Close O-O contacts make me redder. The tetrafurylethene AIE luminogen has a strong red morphochromism going from the aggregate to the crystalline phase (27 nm). In this joint study with the group of B.-Z. Tang in Honk-Kong University of Science and Technology, which started with the visit of L. Viglianti in 2018, Lluís Blancafort and

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