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Regioselective Prato-adducts of M3N@C80 (M=Y, Gd)

In this collaboration project between ETH Zurich, Purdue University Fort Wayne, and the IQCC (Dr. Adrià Romero-Rivera, Dr. Marc Garcia-Borràs, and Prof. Sílvia Osuna) the tris- and tetra-adducts of M3N@Ih–C80 metallofullerenes were synthesized and characterized for the first time. The 1,3-dipolar cycloaddition (Prato reaction) of Y3N@Ih-C80 and Gd3N@Ih-C80 with an excess of N-ethylglycine and formaldehyde

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Sílvia Osuna wins Catalonian National Research Award for Young Talent

Every year the Catalan Foundation for Research and Innovation (FCRI), with the support of the Catalan Government, organises the Catalonian National Research Awards. These prestigious awards recognise and reflect different aspects of research, science communication and outreach. One of these awards is for Young Talent, in recognition of the outstanding effort of a junior researcher

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Carla Calvó wins poster prize at BioExcel Summer School

This week took place the Remote BioExcel Summer School on Biomolecular Simulations, in virtual manner, which included a poster session. Carla Calvó, PhD student under the supervision of Dr. Marc Garcia-Borràs and Prof. Sílvia Osuna, presented a poster titled “Unraveling The Millisecond Allosteric Activation of Imidazole Glycerol Phosphate Synthase (IGPS)”, and won the first prize, which consists of

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Cover JACS on the aromaticity of boron clusters

The Journal of the American Chemical Society (JACS) features on its front cover the recently published article “Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes”. The work has been carried out by Francesc Teixidor, Clara Viñas, and Ines Bennour of the Institute of Materials Science of Barcelona (ICMAB-CSIC), Jordi Poater at

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Not Guilty on Every Count: the ‘Non-Innocent’ Nitrosyl Ligand

The nitrosyl ligand is the prototypic example of a so-called ‘non-innocent’ ligand, which hinders the unambiguous assignment of the central metal’s oxidation state (OS). Even after the IUPAC effort to revise the concept of OS, ambiguities still originate on the M–N–O angle, where it is widely assumed the rule “the MNO segment should be linear

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MSCA European Researchers’ Night (EuNightCat20), November 27

The project EuNightCat20, within the MSCA-NIGHT-2020 call, aims to celebrate the European Researchers’ Night in Catalonia. The consortium, coordinated by our Sílvia Simon, includes partners from different Catalan cities: Universitat de Barcelona, Associació Catalana per la Comunicació Científica, Universitat Rovira i Virgili, Universitat de Lleida, Universitat de Vic – Universitat Central de Catalunya and ISGLOBAL. Each partner

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Accelerated molecular dynamics simulations on SARS-CoV-2 (Accel-CoV-2)

A team of researchers from IQCC has been awarded computational time at the Piz Daint supercomputer of the ETH Zurich/CSCS (Switzerland) to explore the molecular and dynamical SARS-CoV-2/hACE2 recognition and inhibition mechanisms. In the framework of the Accel-CoV-2 project, the team will perform extensive accelerated Molecular Dynamics (aMD) simulations to access millisecond motions that can be

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Predictable selectivity in remote C-H oxidation of steroids via analysis of substrate binding mode

Predictability is a key requirement to encompass late-stage C-H functionalization in synthetic routes. However, prediction (and control) of reaction selectivity is usually challenging, especially for complex substrate structures and elusive transformations such as remote C( sp 3 )-H oxidation, as it requires to distinguish a specific C-H bond from many others with similar reactivity. Herein,

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Too persistent to give up: aromaticity in boron clusters survives radical structural changes

Whereas the aromaticity of closo boranes is widely accepted, less is known about the aromaticity of nidoboranes. This work carried out by Prof. Francesc Teixidor, Prof. Clara Viñas, and Dr. Ines Bennour of the Institute of Materials Science of Barcelona (ICMAB-CSIC), Prof. Jordi Poater at the University of Barcelona (previous DiMoCat member) and Sílvia Escayola and

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Locating Cytosine Conical Intersections by Laser Experiments and Ab Initio Calculations

The decay mechanism of S0 ? S1 excited cytosine (Cyt) and the effect of substitution are studied combining jet-cooled spectroscopy (nanosecond resonant two-photon ionization (R2PI) and picosecond lifetime measurements) with CASPT2//CASSCF computations for eight derivatives. For Cyt and five derivatives substituted at N1, C5, and C6, rapid internal conversion sets in at 250–1200 cm–1 above

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