On 19th June 2021, Karolina Urbanowicz started a visit of six weeks to the DiMoCat group financed by HPC-Europa3. The research project of Karolina, which is supervised by Dr. Antony J. Stasyuk and Prof. Miquel Solà, is primarily aimed at the investigation of conformational-property landscape in triplet photosensitizers derived from metal-free organoboron complexes with semi-rigid spiro […]
Starting 1st July 2021, Sergi Posada-Pérez has become a Juan de la Cierva-formación postdoc researcher of the Institute of Computational Chemistry and Catalysis (IQCC) working in the DiMoCat group. Sergio Posada-Pérez received his BSc in Chemistry and MSc in Theoretical Chemistry from the Rovira and Virgili University. The Master thesis was carried out under the supervision of Prof. […]
On 19th May 2021, the evaluation committee of the prizes to the best articles produced by Spanish PhD students in the area of Chemistry and Computation in 2020 were announced by the Computation and Chemistry specialized group of the Spanish Royal Society of Chemistry. To our delight, Dr. Jesús Antonio Luque Urrutia, former member of […]
On 11th May 2021, Dandan Chen defended with success her PhD thesis entitled “Theoretical Study on the Aromaticity of Metallacycles and All-Metal Clusters in the Lowest Triplet State” supervised by Prof. Jun Zhu (Xiamen University) and Prof. Miquel Solà (UdG). She was awarded with the title of doctor for the University of Xiamen and the […]
Density functional theory calculations unveil the mechanism of the original example of a base-metal-catalyzed synthesis of amides from alcohols and amines, generating H2 as a subproduct. Instead of a convoluted mechanism with the implication of dissociation of some ligand of the manganese catalyst, our DFT calculations describe a facile protocol, where the catalyst only produces […]
On 26th March 2021, Jesús Antonio Luque Urrutia, “Xus”, defended with success his PhD thesis entitled “Computational Studies Oriented Towards the Development of a Greener Chemistry”. The PhD thesis was supervised by Dr. Albert Poater and Prof. Miquel Solà (see photo). The evaluation committee was composed by Dr. Josep M. Luis (University of Girona) as […]
Aromaticity in macrocycles has been less studied than aromaticity in small polycyclic aromatic hydrocarbons (PAHs). In the work carried out by Dr. Álvaro Muñoz Castro from the Grupo de Química Inorgánica y Materiales Moleculares of the Universidad Autónoma de Chile and by Sílvia Escayola, Dr. Albert Poater, and Prof. Miquel Solà from the DiMoCat group […]
A recent paper (Kim et al. Nature Commun. 2019, 10, 4983) claims that there is a double charge transfer in the first singlet excited singlet state in TMTQ (an oligomer composed of a central 1,6-methano[10]annulenes, M10A, and 5-diacyanomethyl-thiophene exocyclic groups, see Figure 1) that is stabilized by the Baird aromaticity acquired by the central M10A […]
It is with great sadness that we have learnt that Prof. Victor Snieckus has passed away at the age of 83. Two members of the DIMOCAT group did research stays in Canada in his research group. Prof. Anna Roglans (as a post-doctoral fellow from 1995-1996 in Waterloo) and Dr. Anna Pla-Quintana (a three-month pre-doctoral stay […]
At the beginning of November 2021, Gibu George joined the DiMoCat group as a PhD researcher in training with a FI-SDUR fellowship financed by the Generalitat de Catalunya. During his PhD, he will be working on charge transfer processes with a focus to fullerene donor/acceptor dyads and fullerene:perovskite hybrid solar cells. His work will be […]