Today the European Chemical Society announced that Prof. Sílvia Osuna has been granted the EuChemS Lecture Award 2021. This honour is awarded annually to a junior scientist working in chemistry in one of the countries with a EuChemS member organization (in Spain: the Royal Spanish Chemical Society and the Catalan Chemical Society). Candidates are scientists
Institut de Química Computacional i Catàlisi
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Since the formulation of the Hückel’s rule, a variety of rules have been proposed to determine if a molecule is aromatic. These allow chemists to better understand molecules and their behavior, as well as identify the formation or elimination of (anti)aromatic species in a reaction, which helps understand and predict possible outcomes. In this comment
Dr. Rudraditya has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC) as a María Zambrano Fellow. Dr. Rudraditya received his PhD in Chemistry from University of Hyderabad (India) in 2017. During his PhD, he worked with Prof. Susanta Mahapatra on multimode vibronic dynamics of photoionized molecules and clusters. He
The synthesis and characterization of low-valent group 2 (E = Be and Mg) stabilized compounds have been long pursued. In this article we discuss the electronic structure of a series of Lewis base-stabilized Be and Mg compounds. Despite the accepted zero(0) oxidation state nature of the group 2 elements of some recent experimentally accomplished species,
During this week (June 1-3) there will be the main event of the year: #GirSem22 at the “La Mercè” Auditorium. Since 1993, the Institute of Computational Chemistry and Catalysis (IQCC) has been organizing this biannual conference. Early editions were focused on theoretical chemistry, which changed in 2006 when for every seminar a different research topic
Today, May 31st, is taking place the Young Researchers Symposium at the Centre Cultural La Mercè in connection with the Girona Seminar (June 1-3). This symposium will be organized for, and by, PhD students in order to showcase their results, and we encourage all participants of the Girona Seminar to also attend this symposium. The
Triplet-nitrene complexes of the late transition metals are isolable and key intermediates in catalysis. However, singlet-nitrene ligands remain elusive. In this article, we reported three such palladium terminal imido complexes with singlet ground states. Combining UV-vis-NIR electronic spectroscopy, which revealed broad bands up to 1400 nm, with high-level quantum-chemical computations (DLPNO-STEOM-CCSD, CASSCF/NEVPT2 and KS-DFT coupled
Yesterday Marc Garcia-Borràs and Jordi Soler reported with their co-workers a new publication in Science, the first time that the IQCC publishes in this respectable journal. Previously, researchers of IQCC published papers in Nature: Javi Iglesias (2018), Sílvia Osuna and Ferran Feixas (2019). and former members published in either Nature/Science before: Oriol Planas (Science, 2020), Davide
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
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