Papers

The paper The Role of Non‑Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane has been accepted in Angewandte Chemie Journal and considered as “hot paper”. Congratulations!

“Campusa”, the Journal of the University of the Basque Country, has published a press release about the paper “Laboratory Observation of, Astrochemical Search for, and Structure of Elusive Erythrulose in the Interstellar Medium”. Click here to read the publication.      

Our paper “Laboratory Observation of, Astrochemical Search for, and Structure of Elusive Erythrulose in the Interstellar Medium” has been  highlighted as cover in The Journal of Physical Chemistry Letters.  

Rotational spectroscopy provides the most powerful means of identifying molecules of biological interest in the interstellar medium (ISM), but despite their importance, the detection of carbohydrates has remained rather elusive. Here, we present a comprehensive Fourier transform rotational spectroscopic study of elusive erythrulose, a sugar building block likely to be …

Our paper “Conformational impact of aliphatic side chains in local anaesthetics: benzcaine, butamben and isobutamben” has been highlighted by Association ASEVA in July!    

In the past decade, astrochemistry has witnessed an impressive increase in the number of detections of complex organic molecules. Some of these species are of prebiotic interest such as glycolaldehyde, the simplest sugar, or aminoacetonitrile, a possible precursor of glycine. Recently, we have reported the detection of two new nitrogen-bearing …

We studied the impact of the aliphatic side chain in the stability and conformational landscape of the local anaesthetics benzocaine, butamben and isobutamben, combining high resolution rotational spectroscopy in the microwave and millimetre regions and quantum-mechanical calculations. The study reveals the connections between the alkyl chain flexibility and molecular conformations. …

Bond length alternation is a chemical phenomenon in benzene rings fused to other rings, which has been mainly predicted theoretically. Its physical origin is still not clear and has generated discussion. Here, by using a strategy that combines microwave spectroscopy, custom‐made synthesis and high‐level ab initio calculations, we demonstrate that …

Four different hetero-clusters between difluoromethane and water have been observed thanks to the combination of high resolution and sensitivity of modern microwave spectroscopy and accurate screening protocols based on quantum mechanical calculations. The article has been accepted by Angewandte Chemie 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 …

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 …

We report that two seemingly similar variants of Tn antigens have very different conformations in water. Using interdisciplinary approaches, both experimental and computational, the team showed that the threonine-linked Tn antigen assumes a rigid form in solution and forms a persistent water pocket. In contrast, the serine-linked Tn antigen lacks …