Recent Posts

2nd Glycobasque Meeting at CIC bioGUNE

CIC bioGUNE celebrated the second Glycobasque meeting on March 22nd with a successful participation.
In the picture bellow, all the participants at the congress:

Our research about Degradation Mechanism and Relative Stability of Methylammonium Halide Based Perovskites accepted in ACS Applied Materials and Interfaces Journal

The correct identification of all gases released during hybrid perovskite degradation is of great significance to develop strategies to extend the lifespan of any device based on this semiconductor. CH3X (X = Br/I) is a released degradation gas/low boiling point liquid arising from methylammonium (MA+) based perovskites, which has been largely overlooked in the literature focusing on stability of perovskite solar cells. Herein, we present an unambiguous identification of CH3I release using microwave (rotational) spectroscopy. An experimental back-reaction test demonstrates that the well-known CH3NH2/HX degradation route may not be the ultimate degradation pathway of MAPbX3 in thermodynamic closed systems. Meanwhile, the CH3X/NH3 route cannot back-react selectively to MAX formation as occurred for the former back-reaction. Metadynamics calculations uncover the X halide effect on energy barriers for both degradation reactions showing a better stability of Br based perovskite ascribed to two aspects: (i) lower Brönsted−Lowry acidity of HBr compared to HI and (ii) higher nucleophilic character of CH3NH2 compared to NH3. The latter property makes CH3NH2 molecules stay preferentially attached on the electrophilic perovskite surface (Pb2+) during the dynamic simulation instead of being detached as observed for the NH3 molecule.

BBVA foundation´s “Red Leonardo” creation

Emilio J. Cocinero attend the meeting about the creation of “Red Leonardo”, initiative driven by the BBVA foundation.

In the picture bellow, Dr. Marek Grzelczak, Dr. Guillermo Mínguez Espallargas, Martín Fañanás Mastral, Emilio J. Cocinero (from left to right).

Camilla Calabrese gave a talk at the “Biofisika” Institute

Camilla Calabrese gave a talk at the “Biofisika” Institue Open Day. She spoke about what we do at our laboratory, what kind of research lines we carry out and the instrumental facilities we have at hand.

In the photo, the poster used at the conference.

Our research about Competing Dispersive Interactions accepted in JPCL

Modern structural studies of biologically relevant molecules require an exhaustive interplay between experiment and theory. In this work, we present two examples where a poor choice of the theoretical method led to a misinterpretation of experimental results. We do that by performing a rotational spectroscopy study on two large and flexible biomolecules: methyl jasmonate and zingerone. The results show the enormous potential of rotational spectroscopy as a benchmark to evaluate the performance of theoretical methods.

The investigation has been published in JPCL

Aran Insausti talks in the 25th International Conferences on High-Resolution Molecular Spectroscopy

Aran Insausti presented the experimental and theoretical study of the Tn antigens in the gas, solution and solid phases that has been applied to deduce the key role of water in the modulation of the conformational preferences of these molecules and therefore in their presentations for interacting with protein receptors.

In the photo, IRID spectra of Tn-Thr* and Tn-Ser* Antigens (a) and conformation in solution of Tn-Thr and Tn-Ser (b).

Conferences on High-Resolution Molecular Spectroscopy

The 2018 Edition of the Prague Series of International Conferences on High-Resolution Molecular Spectroscopy was held in Bilbao (Spain) this September 3-7.
We presented recent results focused on solving various structural problems of Chemistry at the molecular level. In particular, the conformational landscape of large clusters and biomolecules, including sugars, glycopeptides and drugs have been studied by our group recently.
In the photo, the poster designed for the conference showing information about the wide MW facilities in our lab and previously mentioned researches we have been involved in.