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Showing posts from January, 2014

Results for the #DFT13poll

Last week we finally managed to find the time to finish the news-item for the #DFT2013poll, i.e. the online popularity poll of density functionals.
As can be seen in the Figure above, the number of entries again has increased (to 194, but see below), and hence the total number of points of the winner (PBE) has increased steadily. However, it should be mentioned at the same time that over these four years there has been somewhat of a fluctuation in the average number of points given (Navg = Ntotal_primera / 20 / Nentries). This number has gone from 0.79 (2010), 0.82 (2011), 0.69 (2012) to 0.77 (2013). Apart from the year 2012, where it was substantially lower, it has been more or less constant at around 0.8.

A shocking experience. We have had to make a drastic decision, because of "attempts to bias the outcome of the poll through repetitive single-answer entries (with only 1 option liked: optB88-vdW), which often were added at a pace of one per 8 seconds; a total of 56 of these sin…

Article number 100!!!

Last year has been an extremely productive year, with a total of 17 papers that appeared in journals. There are four papers that I would like to highlight in particular:

M. Swart, "A change in oxidation state of iron: scandium is not innocent"
Chem. Commun.2013, 49, 6650-6652
http://dx.doi.org/10.1039/C3CC42200C
I presented this paper as well at the International Conference on Bioinorganic Chemistry (ICBIC16) in Grenoble (FR) in July. And my results did make quite an impact, I would say, with quite a lively discussion after my talk (and in the days afterwards).


M. Garcia-Borràs, S. Osuna, M. Swart, J.M. Luis and M. Solà, "Maximum aromaticity as guiding principle for the most suitable hosting cages in endohedral metallofullerenes"
Angew. Chem. Int. Ed. 2013, 52, 9275-9278
http://dx.doi.org/10.1002/anie.201303636
[back-cover: http://dx.doi.org/10.1002/anie.201305725]
What can I say? It is always nice to have an Angewandte paper...


M. Swart, "Spin states of (bio)inor…

ECOSTBio: COST Action CM1305

At the meeting of the COST Committee of Senior Officials (CSO) that took place on November 15, the new COST Action CM1305 (ECOSTBio: Explicit Control Over Spin-states in Technology and Biochemistry) has been approved. This Action will be a collaborative project of at least 50 groups from at least 19 countries:
Austria (AT), Belgium (BE), Switzerland (CH), Czech Republic (CZ), Germany (DE), Denmark (DK), Spain (ES), Finland (FI), France (FR), Hungary (HU), Ireland (IE), Israel (IL), Italy (IT), Netherlands (NL), Norway (NO), Poland (PL), Serbia (RS), Sweden (SE), Slovakia (SK), United Kingdom (UK)

As mentioned in the abstract of the Action, that can be found at the CM1305-page at the COST website: "It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds". In this ECOSTBio Action we create a network of both experimental and theoretician research groups that will t…

Dia de la ciencia a les escoles 2013

At the end of November I went to Figueres, to the Servei Educatiu de l'Alt Empordà, because of the annual visit to high-schools by scientists within the context of the Science Week. As usual, I gave a seminar based on my TEDxUdG talk "I'm a Chemist.....", slightly adapted (enlarged) for these purposes.

This year the room was packed!! Instead of the expected 60, somewhere between 80 and 90 boys and girls (aged 15-16) turned up.
And they kept me well entertained as well, because after my talk and short exhibition of what it is to be a computational chemist (using a live demonstration of running quantum chemistry on molecules), I also had two pupils giving a go at it. (and while we waited for the geometry optimization to end, they helped distribute chocolate bars between all of them)

Afterwards, they kept me busy for some 30-40 minutes with questions, which ranged from: "Can you afford to make a living with this?" (Yes), "Is this not simply based on physics?…