Last week (Aug 28th to Sept 2nd 2022) took place the 19th International Conference on Density Functional Theory and its Applications in Burssels, which included a poster session. Gerard Comas, PhD student under the supervision of Dr. Pedro Salvador, presented a poster titled “Accurate 57Fe Mössbauer Parameters from General Gaussian Basis sets”, and won one
Institut de Química Computacional i Catàlisi
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In this work, we propose specific electrolyte formulations for Na-ion batteries comprising linear and cyclic ether-based solvents and sodium trifluoromethanesulfonate salt that are thermally stable down to ?150?°C and enable the formation of stable solid electrolyte interphase at low temperatures. It shows the excellent performance of Na-ion batteries at very low temperatures, essential for their
During this week (Sep 4-7) there will be the second main event of the year: #ADHOC2022 at the “La Mercè” Auditorium organised by Bioinspired, Supramolecular and Catalysis Chemistry group (QBIS-CAT) of the Institute of Computational Chemistry and Catalysis (IQCC) from University of Girona. The International Symposium on Activation of Dioxygen and Homogeneous Oxidation Catalysis (ADHOC 2022) is a
Recently, Daniel Bosch, Jun Wang and Lluís Blancafort reported in Chemical Science on “Fingerprint-based deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers”. Eumelanin is the biopolymer responsible for photoprotection in living beings and holds great promise as a smart biomaterial, but its detailed structure has not been characterized experimentally. Theoretical models
This week, our member of IQCC Margarida Borrell was awarded the annual recognition of the best PhD thesis in 2021 (Premi Extraordinari) from the University of Girona. Last year, he defended with success her PhD thesis on “Small-molecule mimics of Rieske oxygenases. Application to selective aliphatic C-H hydroxylation and olefin syn-dihydroxylation”, supervised by Miquel Costas.
Oxidant-free Au-catalyzed reactions are emerging as a new synthetic tool for innovative organic transformations. Still, a deeper mechanistic understanding is needed for a rational design of these processes. Here we describe the synthesis of two Au(I) complexes bearing bidentated hemilabile MICˆN ligands, [AuI(MICˆN)Cl], and their ability to stabilize square-planar Au(III) species (MIC = mesoionic carbene).
Eumelanin is the biopolymer responsible for photoprotection in living beings and holds great promise as a smart biomaterial, but its detailed structure has not been characterized experimentally. Theoretical models are urgently needed to improve our knowledge of eumelanin’s function and exploit its properties, but the enormous amount of possible oligomer components has made modelling not
New-to-nature radical biocatalysis has recently emerged as a powerful strategy to tame fleeting open-shell intermediates for stereoselective transformations. In 2021, it was introduced a novel metalloredox biocatalysis strategy that leverages the innate redox properties of the heme cofactor of P450 enzymes, furnishing new-to-nature atom-transfer radical cyclases (ATRCases) with excellent activity and stereoselectivity. Herein, it is
Next Friday will be the defense of the doctoral thesis of Lorena Capdevila Güell, titled “Chelation-assisted metal-catalyzed functionalization of strong: Csp2-H/Heteroatom bonds: Trapping intermediate species and unveiling mechanistic details”, supervised by Xavi Ribas from IQCC. Place: Aula Magna – Facultat de Ciències Date: July 22, 2022 Time: 10.30h We wish her good luck and all the best!