The Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona (UdG) is a worldwide reference unit in computational chemistry and catalysis that aims at carrying out groundbreaking research on predictive chemistry for catalysis, with special focus on the processes occurring at the confined space for the coming years. One of the pillars
Institut de Química Computacional i Catàlisi
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Several fully ?-conjugated macrocycles with puckered or cage-type structures were recently found to exhibit aromatic character according to both experiments and computations. We examine their electronic structures and put them in relation to 3D-aromatic molecules (e.g., closo-boranes) and to 2D-aromatic polycyclic aromatic hydrocarbons. Using qualitative theory combined with quantum chemical calculations, we find that the
Next Monday will be the defense of the doctoral thesis of Carla Magallón Gubau, titled “ Bioinspired ligands and model systems for the elucidation of oxygen activation and cross-coupling reactions mediated by first-row transition metals”, supervised by Anna Company and Xavi Ribas from IQCC. Place: Aula Magna – Facultat de Ciències (find us here) Date: May
The Journal of Organic Chemistry features on its front cover the recently published research article “Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP?C60: A Computational Study”. The cover art describes computationally the functionalization of the [10]CPP?C60 by cyclopentadiene through successive Diels–Alder cycloadditions reaching the hexakis adduct system. The graphics depict the successive cycloadditions over the [10]CPP?C60
Since 2015 the IQCC is organizing a Science Slam. Next week on Thursday May 12th the IQCC organizes the sixth 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
A few times a year, the IQCC opens its doors and gives the opportunity to high-school students to know our work through exciting lectures and computational and experimental workshops. This provides the secondary school pupils the possibility to get a feel for the research and have real-time chemistry in their hands. Last week, it was
In March and April, three of the Master in Advanced Catalysis and Molecular Modelling (MACMoM) students have started a internship in P&G company (Belgium) to perform their Master research project (TFM). Internship in a company is an optional module of the MACMoM Master, in which the students can perform a full-time internship in a company
Between March 25 and April 1 took place the BioExcel School on Biomolecular Simulations, which included a poster session. Helena Girame, PhD student under the supervision of Dr. Marc Garcia-Borràs and Dr. Ferran Feixas, presented a poster titled “How the Assignment of Protonation States in Distal Residues May Alter Protein-Ligand Binding in Molecular Dynamics Simulations”. Helena’s poster
On March 1st, 2022, Dr. Ferran Feixas started a new position at the Department of Chemistry, University of Girona, as a Ramón y Cajal (RyC) Fellow. The Ramón y Cajal Fellowship program is co-financed by the European Commission’s European Social Fund through the Spanish Ministry of Science and Innovation. These grants are aimed at promoting the
Proteins reshape their function in response to environmental changes through allosteric regulation. Allostery is the process in which two distinct sites within a protein or protein complex are functionally coupled. In allosterically regulated enzymes, the binding of a molecule (allosteric effector) at a distal site alters the thermodynamic and/or kinetic parameters of the catalytic reaction