Next Friday (26th of March 11.00h, virtual) will be the defense of the doctoral thesis of Jesús Antonio Luque Urrutia, titled “Computational Studies Oriented Towards the Development of a Greener Chemistry”, and supervised by Albert Poater and Miquel Solà from IQCC. If you want to follow the online defense, please send an email to the
Institut de Química Computacional i Catàlisi
- sec.iqcc@udg.edu
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News
Last week at the 2021 #RSCPoster Twitter Conference, Sílvia Escayola, PhD student under the supervision of Dr. Miquel Solà, Dr. Albert Poater and Dr. Eduard Matito, presented a poster titled “Guidelines for Tuning the Excited State Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds”, and won the runner up prize for #RSCPhys (11th March). Congratulations
Aromaticity in macrocycles has been less studied than aromaticity in small polycyclic aromatic hydrocarbons (PAHs). In the work carried out by Dr. Álvaro Muñoz Castro from the Grupo de Química Inorgánica y Materiales Moleculares of the Universidad Autónoma de Chile and by Sílvia Escayola, Dr. Albert Poater, and Prof. Miquel Solà of the Institute of
Next Monday (8th of March) is International Women’s Day. The IQCC has currently a rather favourable balance in gender ratio of staff members, both at the Master level (53%), PhD level (33%), postdocs (18%) and permanent researchers staff (28%). Notably, out of the 4 most recent permanent members, 2 are men and 2 are women,
Dr. Siu-Chung Chan has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Chan did his PhD at City University of Hong Kong (China) on synthesis, spectroscopic and theoretical studies of ruthenium complexes containing nitrosoarene ?pyridine hybrid ligands under the supervision of Dr. Alex Chun-Yuen Wong in 2014. He
The complex alpha-[Fe(mcp)(OTf)2] (mcp = N,N’-dimethyl-N,N’-bis(pyridin-2-ylmethyl)-cyclohexane-1,2-diamine and OTf = trifluoromethanesulfonate anion) was reported in 2011 by some of us as an active water oxidation (WO) catalyst in the presence of sacrificial oxidants. However, because chemical oxidants are likely to take part in the reaction mechanism, mechanistic electrochemical studies are critical in establishing to what extent
Dr. Ram Mahato has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Mahato did his PhD at National Yang-Ming University, Taiwan on predicting functional details of E5 Protein from Human Papillomavirus using computational modeling approaches under the supervision of Prof. Dr. Wolfgang B. Fischer in 2017. He has
This week the 1st Supramat network Conference took place online, which included a poster session. Ernest Ubasart, PhD student under the supervision of Dr. Xavi Ribas, presented a poster titled “A three-shell supramolecular complex enables the symmetry-mismatched chemo- and regioselective bis-functionalization of C60”, and won the 3rd prize (11-12th February). Congratulations Ernest!! Girona, Feb. 15, 2021 For
A recent paper (Kim et al. Nature Commun. 2019, 10, 4983) claims that there is a double charge transfer in the first singlet excited singlet state in TMTQ (an oligomer composed of a central 1,6-methano[10]annulenes, M10A, and 5-diacyanomethyl-thiophene exocyclic groups, see Figure 1) that is stabilized by the Baird aromaticity acquired by the central M10A
This month took place the visit of INS Salvador Espriu. The IQCC opens its doors and gives the opportunity of high-school students to know our work and to do a computational workshop and an experimental workshop, to be able to get a feel for the research and have real-time chemistry in their hands. Below you