Karolina Urbanowicz, PhD visitor at the DiMoCat group

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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 architecture and boron atom separating donor and acceptor parts of the molecule. These systems are very effective photocatalysts in the oxidation reactions mediated by singlet oxygen. We expect that understanding of their nature will lead to new opening in the field of metal-free photosensitizers with potent application in catalysis, photodynamic therapy or cancer treatment and antimicrobial photodynamic therapy.

We wish Karolina good luck and great successes in her project!

From left to right, Karolina, Anton and Miquel in the IQCC.

Sergi Posada-Pérez, Juan de la Cierva-formación researcher at the Institute of Computational Chemistry and Catalysis

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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. Josep Maria Poblet and Dr. Anna Clotet and it was graded as excellent.

His PhD studies, supervised by Prof. Francesc Illas and Dr. Francesc Viñes, were focused on environmental chemistry, developing new cost-effective catalysts to convert harmful greenhouse effect gases to valuable compounds by means of ab initio computations. The most remarkable achievement of his thesis was to discover an excellent and promising catalyst for green chemistry reactions, especially for the CO2 hydrogenation reaction towards CO and methanol. During his thesis, he published 10 papers (9 of them as first author). In addition, the thesis was graded as Excellent “cum laude” and he received the extraordinary PhD mention award 2017-2018. During his Ph.D. he also did two internships (with a total duration of 6 months) in two research groups with international reputation in his research field. The first one, was in the group of Dr. José Rodriguez at Brookhaven National Laboratory, interacting first-hand with experimental partners. As a result of this internship, two peer-reviewed articles were published in JACS and Catalysis, Science & Technology (including one backcover). The second stay was in the group of Prof. Nora de Leeuw, at the Cardiff University, where he conducted a new research project about the CO2 reduction reaction on Iron/nickel sulfides, published in PCCP in 2018.

From June 2018 till June 2021, he conducted postdoctoral research in the group of Prof. Geoffroy Hautier at Université Catholique de Louvain. He carried out a research project that allowed him to underpin the mechanisms and factors that govern the water interaction with several well-known cathode materials for Li-ion rechargeable aqueous batteries by means of computational simulations.

During his postdoc in the IQCC, he will study the molecular structure and charge transfer processes of hybrid fullerene:perovskite solar cells. His large experience using the VASP program will be very helpful!

We wish him good luck and great success in his research work at DiMoCat!