News

Hidden conformations are key for catalytic efficiency

Today appeared in Angewandte Chemie a paper by Sílvia Osuna and co-workers where they used Markov state models to discover hidden conformations. Enzymes exist as an ensemble of conformational states, whose populations can be shifted by substrate binding, allosteric interactions, but also by introducing mutations to their sequence. Tuning the populations of the enzyme conformational

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Talking with: Eduard Matito

Eduard Matito was graduated in Chemistry at the University of Girona and he performed the PhD in the former Institut de Química Computacional (IQC) under the supervision of Prof. Miquel Solà and Prof. Miquel Duran in the field of computational chemistry and method development. Then, he worked as a postdoctoral investigator in the groups of

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IQCC Forum: The Xmas edition

This Thursday (Dec. 20, 11.00-13.30h) will take place the second 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 is being performed

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Interview La Caixa Junior Group Leader Alicia Casitas

Yesterday Alicia Casitas received formally the LaCaixa Junior Group Leader certificate, which she had obtained earlier this year, and which allowed her to start her independent research line at the IQCC. She started working in July, and will be working on “Sustainable Chemical Processes with Earth-Abundant Metals”. During the ceremony Alicia was interviewed (in Spanish)

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Redox-active copper ligands with tunable H-bonding

Today, Marcel Swart, Isaac Garcia-Bosch and co-workers report on catalytic aerobic oxidation of alcohols by copper complexes bearing redox-active ligands with tunable H-bonding groups. They describe the structure, spectroscopy, and reactivity of a family of copper complexes bearing bidentate redox-active ligands that contain H-bonding donor groups. Single-crystal X-ray crystallography shows that these tetracoordinate complexes are stabilized

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Trapping Iron(III)-Oxo species at the boundary of the “Oxo-Wall”

Today, Miquel Costas and co-workers reported in JACS on the trapping of Fe(III)=oxo species. Terminal non-heme iron(IV)-oxo compounds are among the most powerful and best studied oxidants of strong C-H bonds. In contrast to the increasing number of such complexes (>80 thus far), corresponding one-electron-reduced derivatives are much rarer and presumably less stable, and only two

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Dariusz Szczepanik, new Marie Curie fellow

Starting 1stOctober 2018, Dariusz W. Szczepanik has become a Marie Sk?odowska-Curie postdoc researcher of the Institute of Computational Chemistry and Catalysis (IQCC) working in the DiMoCat group. Dr. Szczepanik obtained his PhD at the Jagiellonian University (UJ) in 2013 with academic honours. His doctoral research in the field of mathematical chemistry, under the supervision of Prof.

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First edition of IQCC Forum

Tomorrow (Sep. 28, 10.00-12.30h) will take place the first 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 is being

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Marc Montilla wins ESCB2 Poster Prize

At the Second European Symposium On Chemical Bondingthat took place in Oviedo (Sep. 3-7), Marc Montilla won one of the Poster Prizes, for his poster on “Applications of an energy-based origin-independent decomposition of nonlinear optical properties”. Congratulations Marc!

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Lorenzo D’Amore’s triplet: GirSem18, ECOSTBio, EuChemS

This year has been a splendid year for Lorenzo D’Amore, where he has presented his poster “A Highly Reactive Oxoiron(IV) Complex Supported By Bioinspired N3O Macrocyclic Ligand” at three conferences, and has won a poster prize at all three!!! Girona Seminar (Apr. 6): Nature Chemistry Poster Prize Final Workshop of ECOSTBio COST Action CM1305 (Apr. 11): Chemistry-European

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