Cristina García-Simon was graduated in Chemistry at the University of Girona and she performed the PhD in the Institut de Química Computacional i Catàlisi (IQCC) under the supervision of Prof. Xavi Ribas and Prof. Miquel Costas in the field of synthesis of molecular nanocapsules for supramolecular host-guest chemistry and enzyme-like catalysis. Then, she worked as a postdoctoral investigator
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Isomer-pure functionalized fullerenes are required to boost the development of fullerene chemistry in any field, but their multiple functionalization renders a mixture of regioisomers that are very difficult to purify by chromatography. For the specific case of C70, its nonspherical geometry makes its regioselective functionalization more challenging than that of spherical C60. In this work,
Effective February 1st of this year, Daniel Eduardo Trujillo González, a former member of the IQCC, has been appointed as an Associate professor by the Environmental Engineering Faculty at Santo Tomás University in Villavicencio, Colombia. Under the supervision of Prof. Miquel Solà, Dr. Oscar Jiménez and Dr. Gerardo González, Daniel completed his PhD thesis titled ‘Theoretical
Yesterday the Italian Chemical Society (SCI) announced that Miquel Costas, full professor at the Institut de Química Computacional i Catàlisi (IQCC) of the UdG, received the Ciamician-González Lectureship 2023 award. This award recognizes his outstanding scientific contributions between Organic Chemistry, Inorganic Chemistry and Applied Catalysis. His studies improve the role and the potential of first-row transition metals in the
This coming Sunday (11th of February) is the International day of Women and Girls in Science. The IQCC has currently a rather favourable balance in gender ratio of staff members, both at the Master level (54%), PhD level (47%), postdocs (17%) and permanent researchers staff (29%). Notably, out of the 4 most recent permanent members,
Since 2015 the IQCC is organizing a Science Slam. On Wednesday February 14th the IQCC organizes the VIII edition to show the most representative research projects of the Institute to a wide audience. The research carried out within each of the research teams of the IQCC will be briefly summarized by the PIs (2 minutes). Place:
Dr. Hugo Marchi Luciano has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Marchi did his PhD at the Federal University of Santa Catarina (Brazil) and the University of Bordeaux (France) on novel luminescent and liquid crystalline materials of threefold symmetry under the supervision of Dr. Hugo Gallardo and Dr. Harald Bock in
Alkylidene cyclopropanes (ACPs) are valuable synthetic intermediates because of their constrained structure and opportunities for further diversification. Although routes to ACPs are known, preparations of ACPs with control of both the configuration of the cyclopropyl (R vs S) group and the geometry of the alkene (E vs Z) are unknown. We describe enzymatic cyclopropanation of allenes with ethyl diazoacetate
Protein functions are dynamically regulated by allostery, which enables conformational communication even between faraway residues, and expresses itself in many forms, akin to different “languages”: allosteric control pathways predominating in an unperturbed protein are often unintuitively reshaped whenever biochemical perturbations arise (e.g., mutations). To accurately model allostery, unbiased molecular dynamics (MD) simulations require integration with
Arenes are interesting feedstocks for organic synthesis because of their natural abundance. However, the stability conferred by aromaticity severely limits their reactivity, mostly to reactions where aromaticity is retained. Methods for oxidative dearomatization of unactivated arenes are exceedingly rare but particularly valuable because the introduction of Csp3–O bonds transforms the flat aromatic ring in 3D