Dandan Chen will be working in the DiMoCat group for the next 18 months

Starting 4th September, we have a new visitor to our research group. Her name is Dandan Chen and she is a PhD student working in the group of Prof. Jun Zhu in the University of Xiamen (China). She will work with Dr. Miquel Solà on inorganic and organometallic species having aromaticity in their triplet states as a part of her PhD thesis. She will stay in Girona for about one year and a half. Welcome Dandan! Have a nice stay with us!

Dr. Anna Pla Quintana visiting researcher at UCDavis(California)

Dr. Anna Pla Quintana is visiting Prof. Jared T. Shaw laboratories at UCDavis (California) (https://shaw.faculty.ucdavis.edu/) during a sabbatical term (September-December 2019) funded by a “Estancias de profesores e investigadores sénior en centros extranjeros” grant from the Ministerio de Ciencia, Innovación y Universidades. She will be involved in a project aimed to the synthesis of anticancer drugs using Rh-catalyzed carbene C-H insertion reactions. The mechanism of the transformation developed will also be studied theoretically in collaboration with Prof. Dean Tantillo (UCDavis) (http://blueline.ucdavis.edu/). We wish Anna a great time in UCDavis!

Anna in her office in UCDavis.

3 researchers from DIMOCAT among the 11 best researchers list of Universitat de Girona

Alexander Voityuk, investigador de la UdG

The work carried by DIMOCAT research group of the Institut de Química Computacional i Catàlisi (IQCC) and Universitat de Girona (UdG) has been recognized recently with the inclusion of three researchers of DIMOCAT, Prof. Dr. Miquel Solà, Prof. Dr. Alexander Voityuk and Dr. Albert Poater, in the classification by Prof. Dr. John P. A. Ioannidis and coworkers (A standardized citation metrics author database annotated for scientific field).

https://journals.plos.org/plosbiology/article/file?id=10.1371/journal.pbio.3000384&type=printable

These 3 researchers have been included, apart from other 8 scientists from the same university, UdG, actually overall 6 from IQCC. This classification has created a publicly available database of 100,000 top world scientists, active or retired yet, that provides standardized information on citations, h-index, coauthorship-adjusted hm-index, citations to papers in different authorship positions, and a composite indicator. Separate data are shown for career-long and single-year impact. Metrics with and without self-citations and ratio of citations to citing papers are given. Scientists
are classified into 22 scientific fields and 176 subfields. Field- and subfield-specific percentiles are also provided for all scientists who have published at least five papers. Career-long data are updated to end of 2017 and to end of 2018 for comparison.

NATURE CHEMISTRY: A web server to predict future catalysts

Computer-aided design of chemical catalysts and enzymes

Making chemical reactions faster or more selective can be achieved by catalysts, which can be biomolecular enzymes or transition-metal molecules. Engineering these catalysts to provide specific functionality on demand has been a long-term dream by many chemists. In a recent contribution by a team of researchers from Girona, Italy and Saudi Arabia, this dream has been brought one step closer to become reality. The team focused on finding numerical descriptors that correlate (bio)molecular structure with reactivity, which allowed them to create topographic steric maps that provide a three-dimensional image of the catalytic pocket (that area of the catalyst where the actual reaction takes place). This online tool is available to the wider chemical community to quickly explore structural modifications, especially with the help of quantum-chemical calculations based on density functional theory, to rationalize the behaviour of known catalysts and/or to design improved catalysts.

The IQCC researcher involved, one of the principal investigators of the DIMOCAT group, Albert Poater, adds: “We have been working more than ten years on this project, and it is very satisfying to see the work finally out there”. The study was published recently in Nature Chemistry:

Laura Falivene, Zhen Cao, Andrea Petta, Luigi Serra, Albert Poater, Romina Oliva, Vittorio Scarano, Luigi Cavallo

“Towards the online computer-aided design of catalytic pockets”

Nat. Chem. 2019, ASAP, accepted

DOI: 10.1038/s41557-019-0319-5

Miquel Solà, honorary member of the Polish Chemical Society

On the opening ceremony of the 62nd Annual Meeting of the Polish Chemical Society, organized on 2–6 September 2019, in Warsaw, the DiMoCat member Miquel Solà has been awarded the Honorary Member of the Polish Chemical Societyfor his outstanding scientific achievements and services for the Society“. The distinction has been delivered to Prof. Solà by Professor Izabela Nowak, president of the Polish Chemical Society and Professor Robert Nowakowski, the Chairman of the Organizing Committee.

Collaboration of Prof. Solà with Polish chemists started in 2003. Since then he has visited the labs of Prof. Krygowski, Prof. Cyranski and Dr. Zborowski (the latter one in the framework of the “Smoluchowski Seminar Guest Lecture Program” of the Jagiellonian University) and has been invited to three congresses organized by Polish chemists. On the other hand, ten Polish chemists (Dariusz Szczepanik, Halina Szatylowicz, Marcin Palusiak, Marcin Buchowiecki, Mirosław Jabonski, Krzysztof Zborowski, Antony Stasyuk, Olga Stasyuk, Paulina H. Marek and Kamila Pruszkowska) have visited the lab of Prof. Solà, most of them with a HPC-Europa fellowship. As a whole, Prof. Solà has published 23 articles with 21 different Polish co-authors. In particular, he has published 6 articles with T. Marek Krygowski, 6 with Marcin Palusiak, 8 with Antony Stasyuk, 5 with Halina Szatylowicz, and 4 with Dariusz Szczepanik. Among these articles, one can find 1 Angew. Chem., 2 Chem. Eur. J.,  3 J. Org. Chem., 3 Phys. Chem. Chem. Phys., 3 J. Phys. Chem. A, 1 J. Phys. Chem. C, and 1 J. Chem. Theory Comput.

The official document awarding the honorary distinction can be downloaded here: list prof. Sola PTChem 20.12.2018-1 RN

The first meeting of the Polish Chemical Society took place on 29th June 1919 (the society has celebrated this year its 100th anniversary). The honorary membership is given to those who particularly contributed to the development of Chemistry. Among the awardees we can cite names like Maria Skłodowska Curie (1924), Henri Le Chatelier (1924), Paul Sabatier (1924), Irwing Langmuir (1939), Ronald G. W. Norrish (1959), Edmund L. Hirst (1959), Ilya Prigogine (1970), Alan R. Katrinski (1986), Kyoichi Watanabe (1994),  Aleksander W. Zamojski (2000), Tadeusz M. Krygowski (2005), Helmut Schwarz (2015) or Hans-Ulrich Reissig (2017).