Today the IQCC was visited by Dr. Javier Iglesias-Fernández (Dept. Chemistry, King’s College London, UK) who gave a seminar on Elucidating catalytic mechanisms in carbohydrate active enzymes by means of computational techniques Carbohydrates are ubiquitous molecules found in all kingdoms of life. They play a vast number of roles in biological processes, not behaving simply as a
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Professor Miquel Duran Portas has received the Medalla Narcís Monturiol for Scientific and Technological Merits which is awarded annually by the Generalitat de Catalunya, and has become the sixth distinguished researcher from Girona to receive this prestigious recognition. The Government has awarded the Medalla Narcís Monturiol to sixteen researchers and three research institutes. These awards,
Today ICREA announced the list of winners of the ICREA Acadèmia awards 2015, among which are two names from the University of Girona: Ramon Brugada (Medicine) and Xavi Ribas (IQCC and Chemistry). Congratulations to both! For Xavi Ribas, member of IQCC and ERC-Starting Grant holder, it is the second consecutive time that he receives the
In this work, the Bingel–Hirsch addition of diethylbromomalonate to all non-equivalent bonds of Sc3N@D3h-C78 was studied using density functional theory calculations. The regioselectivities observed computationally allowed the proposal of a set of rules, the predictive aromaticity criteria (PAC), to identify the most reactive bonds of a given endohedral metallofullerene based on a simple evaluation of
Recently researchers of the IQCC and research group QBIS-Cat of the University of Girona have been successful with the ERC Proof of Concept program. This program is directly related to their ERC Starting Grant projects and tries to prepare the results obtained in these to bring them to market. In the case of the “Copper
The Institute of Computational Chemistry and Catalysis of the University of Girona organizes the 1st Science Slam to show the most representative research projects of the Institute to a wide audience. A Science Slam is a form of science communication where scientists present their own scientific research work in a short time – 3 minutes each – in front of a non-expert
This week a new book on “Spin states in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity” has been published. The book is a recollection of a number of contributions from frontline eminent researchers from all over the world, and is the first textbook that deals entirely with spin states. The book has been
Dr. Sílvia Osuna has been awarded a ‘ERC Starting Grant’ (ERC-StG-2015-679001) grant for the project ‘Network Models for the Computational Design of Proficient Enzymes’. NetMoDEzyme project aims to develop a new computational protocol based on network models for the routine design of enzymes for any target reaction of pharmaceutical interest. The ability of routinely designing
This October, our former member of IQCC Eloy Ramos-Córdoba was awarded the Premi Extraordinari for the best PhD thesis in 2014 from the University of Girona. Last year, he defended with success his PhD thesis on “Development of new tools for local electron distribution analysis”, supervised by Pedro Salvador. Now, Eloy is continuing his research as a postdoc
Today a new paper was published in Eur. J. Inorg. Chem. on the mechanism of CO2 fixation by Ir-X bonds. S.V.C. Vummaleti, G. Talarico, S.P. Nolan, L. Cavallo, and A. Poater “Mechanism of CO2 Fixation by IrI -X Bonds (X = OH, OR, N, C)” Eur. J. Inorg. Chem. 2015, 2015, 4653-4657 DOI: 10.1002/ejic.201500905 It