News

Martí Garçon, new postdoc at IQCC

Dr. Martí Garçon has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Garçon did his PhD in Imperial College London (UK) on novel heterometallic complexes for C-F and C-H bond activation under the supervision of Dr. Mark R. Crimmin in 2020. Now, he is working on developing Fe

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Arnau Call, new postdoc at IQCC

Dr. Arnau Call has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Call did his PhD at IQCC on development of structurally and electronically versatile aminopyridine cobalt complexes for photo-(electro) reduction of water and ketones under the supervision of Dr. Miquel Costas and Dr. Julio Lloret in 2016.

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A Pseudotetrahedral Terminal Oxoiron(IV) Complex

High-spin (S=2) oxoiron(IV) species act as reactive intermediates in the catalytic cycle of nonheme iron oxygenases. The few available synthetic S=2 Fe(IV)=O complexes known to date are often limited to trigonal bipyramidal and very rarely to octahedral geometries. Herein, Marcel Swart and co-workers describe the generation and characterization of an S=2 pseudotetrahedral Fe(IV)=O complex 2

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Review on aromaticity of nucleic acid bases

The 3D shape and the resulting physicochemical properties of double-helical DNA/RNA structures are determined not only by individual nucleobases, but also by their additive intermolecular interactions. Energetic contribution from aromatic pi-pi stacking to the stabilization of DNA/RNA is not small and sometimes even comparable to that from H-bonding. The basis of the stacking interactions lies

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PhD defense Valeria Dantignana

Next Wednesday (3rd of December, 15.00h, virtual) will take place the defense of the doctoral thesis of Valeria Dantignana titled “Bioinspired metal-based oxidants: selectivity in catalytic hydroxylation of aliphatic C-H bonds and insight into the reactivity of oxoiron species” supervised by Miquel Costas and Anna Company from IQCC. Those that you wish to follow the

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General access to modified alpha-amino acids by bioinspired stereoselective gamma-C-H bond lactonization

alpha-Amino acids are considered a valuable class of natural products that are employed as building blocks in biological and chemical synthesis. However, only a limited number of natural amino acids are available. Nowadays, and due to their widespread application in diagnosis, proteomics, drug delivery and catalysis, there is an increasing demand for the development of

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Cover ChemEurJ on understanding nucleo/protophilicity for Sn2/E2 competition

Recently, in collaboration with Matthias Bickelhaupt and co-workers from the VU University Amsterdam, a new paper was published by Marcel Swart on the competition between bimolecular substitution vs. elimination pathways. Model systems of X(-) and C2H5Y (X,Y = F, Cl, Br, I, At) were used to explore the nucleophilicity and protophilicity, at the ZORA-OLYP/TZ2P level

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Què fa un investigador a l’IQCC?

S’apropa la Nit de la Recerca que com cada any està plena d’activitats. Des de Institut de Química Computacional i Catàlisi (IQCC) (@IQCCUdG http://iqcc.udg.edu/) de la Universitat de Girona (@univgirona) hem organitzat l’activitat “Què fa un investigador a l’IQCC?” adreçada a estudiants de batxillerat. El proper 27 de Novembre de 12h a 13h, de manera

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Virtual IQCC Forum: Autumn edition, Nov. 26, 15.30h

Next Thursday, 26 november, 15.30-17.30h, will take place the Autumn edition of the IQCC Forum, a quarterly meeting-place where high-quality science will be discussed. The IQCC Forum provides the opportunity for young researchers (and more advanced researchers) to present their work to a wide audience. This will lead to better knowledge of the work that

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Marco Bortoli, new postdoc at IQCC

Dr. Marco Bortoli has recently become a new member of the Institute of Computational Chemistry and Catalysis (IQCC). Dr. Bortoli did his PhD in Università degli Studi di Padova and Vrije Universiteit Amsterdam on the role of selenium in glutathione peroxidase: insights from molecular modeling under the supervision of Prof. F. Matthias Bickelhaupt and Prof.

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