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Giorgio Capocasa, new postdoc at IQCC

Dr. Giorgio Capocasa has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Capocasa did his PhD at University of Rome La Sapienza (Italy) on a supramolecular approach to hydrrocarbon functionalization under the supervision of Prof. Stefano Di Stefano in 2021. At this moment, he holds a postdoc position

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Muthuramalingam Sethuraman, new postdoc at IQCC

Dr. Muthuramalingam Sethuraman has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Sethuraman did his PhD at Madurai Kamaraj University (India) on fixation and sequestration of CO2 by Ni(II) and Cu(II) complexes under the supervision of Dr. Ramasamy Mayilmurugan in 2020. At this moment, he holds a postdoc

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Molecular Russian Doll helps to solve chemical problem

A three-shell nanoreactor enables record synthesis of functionalized fullerene A Catalan-German research team has succeeded in using a three-shell “matryoshka” architecture to solve a long-standing problem in chemical synthesis. The researchers from Girona and Ulm have developed a three-dimensional construct of nested molecules, which is best imagined as a soccer ball stuck in a hula

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Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics

The systematic construction of the so-called protein fitness landscapes and the quantification of non-additive effects observed by mutations (known as epistasis) are rarely reported. However, they provide fundamental insights into the mechanisms of laboratory and natural evolution. When reported, unfortunately, these studies usually consider only a single enzyme trait of a limited number of protein

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PhD defense Jesús Antonio Luque

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

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Sílvia Escayola wins runner up poster prize at 2021 #RSCPoster Twitter Conference

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

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Unprecedented electronic circuit in non-planar nanographene

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

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International Women’s Day at IQCC – Virtual Women’s IQCC Forum

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,

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Siu-Chung Chan, new postdoc at IQCC

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

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Electrocatalytic Water Oxidation with alpha-[Fe(mcp)(OTf)2] and Analogues

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

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