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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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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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New computational protocols for the design of drugs based on conformational dynamics of enzymes

Many drugs used for the treatment of diseases present chiral properties. In this study we aimed to produce an optically pure stereoisomer that is a key intermediate for the production of steroidal medicines such as levonorgestrel or gestodene. The targeted stereoisomer was the (13R, 17S)-methyl secol, which can be produced by the asymmetric reduction of

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Unprecedented C-F/C-H Double-Insertion by Ni(0)

Nickel-catalyzed C-F activations enabled chemo-divergent C-C formation with alkynes by chelation assistance. The judicious choice of the al-kynes electronic properties allowed the selective synthesis of double-insertion aromatic homologation or alkyne mono-annulation products by C-F/C-H activation. Based on the unambiguous crystallographic characterization of an unprecedented 9-membered nickelocyclic intermediate and extensive DFT studies, a plausible mechanistic rationale

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IQCC Forum: Autumn edition, Oct. 3, 16.00h

Tomorrow (3rd of October, 16h, Sala d’actes, edifice LEAR, Aulari Comú) will take place the Autumn edition of the IQCC Forum, a quarterly meeting-place where high-quality science will be discussed. The IQCC Forum gives the opportunity for PhD and postdoc members of the IQCC to present their work to a wide audience. This will lead

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