In a new study led by Prof. Andrew Buller (University of Wisconsin–Madison, USA) in collaboration with Dr. Marc Garcia-Borràs’s group at the IQCC, researchers have tackled the mechanistic limitations of aldolase biocatalysis. Through detailed mechanistic analysis, the team was able to overcome these limitations, enabling efficient C–C bond formation in the synthesis of new amino
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The Z-alkene geometry is prevalent in various chemical compounds, including numerous building blocks, fine chemicals, and natural products. Unfortunately, established Mo, W, and Ru Z-selective catalysts lose their selectivity at high temperatures required for industrial processes like reactive distillation, which limits their synthetic applications. To address this issue, we develop a catalyst capable of providing Z-alkenes with high
Next Monday will be the defense of the doctoral thesis of Artur Brotons Rufes, titled “Predictive catalysis towards the transformation of C-C bonds”, supervised by Dr. Albert Poater and Dr. Sergio Posada-Pérez from IQCC. The jury members will be Prof. Gregori Ujaque (Universitat Autònoma de Barcelona), Prof. Sílvia Osuna (Universitat de Girona) and Dr. Massimo Christian D’Alterio (Università degli Studi di Napoli Federico II) Place: Aula Magna
The Chemistry A European journal features on its front cover the recently published research article “Exohedral Diels-Alder Reactivity of Endohedral Metallofullerene C36” by Prof. Sílvia Osuna and Prof. Marcel Swart of the TCBioSys group at the Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona. The Diels–Alder reactivity of the C36 fullerene and endohedral metallofullerene results in various regiospecific
Last 24th October took 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 to better knowledge of the work that is being performed
On October 9, an open day was held to see the new space where several clusters of the IQCC are located (BETA and Krillin). The new room is bigger and will allow us to grow in the number of computing machines. Also, it allows a better distribution of hot and cold air currents. Now, the
Next Tuesday will be the defense of the doctoral thesis of Marc Montilla Busquets, titled “Decomposition of (non)linear optical properties ”, supervised by Dr. Josep Maria Luis and Dr. Pedro Salvador from IQCC. Place: Aula Magna of the Faculty of Science Date: Tuesday Oct 22nd, 2024 Time: 11am We wish him good luck and all the best! Girona, Oct 17th, 2024
Last week the Computers in Chemistry Division of the American Chemical Society announced that Dr. Marc Garcia-Borràs, Ramón y Cajal fellow at the Institut de Química Computacional i Catàlisi (IQCC) of the UdG, received the the Cadence/OpenEye Outstanding Junior Faculty award managed by the Computers in Chemistry Division of the American Chemical Society, for his scientific career of quality and excellence. The ACS
Last week, our former member of IQCC Louis Van Nyvel was awarded KVCV award for the most meritorious student graduating within the Master in Chemistry at the VUB (Academic year 2023-2024) and the prestigious Ilya Prigogine prize awarded by the International Solvay Institutes for Physics and Chemistry. Lous did an Erasmus research stay under the supervions Prof. Miquel Solà from IQCC. Now, Louis is
A diiodo ruthenium olefin metathesis pre-catalyst was employed to achieve remarkably selective cross-metathesis reactions of prenylated 1,6-dienes, effectively overcoming the entropically favored intramolecular ring-closing metathesis. This reaction was investigated using Density Functional Theory (DFT) computations and fine-tuned through the application of a Design of Experiments (DoE) approach. The potential of this innovative process was demonstrated