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Results of the #DFT14poll

Finally we have been able to present the results of the DFT popularity poll. This year is a special year, because it is the 5th edition of the poll.
Because of this special year, we have added to the news-item some additional sections where we give a historical account, describe anecdotes and report on the current and future status of the poll. We had also asked several experienced researchers in the field whether they were in favor or against the poll. Their responses can be read both in the news-item and at the Nature Chemistry blog: since it is a special year for the DFT poll, the team of Nature Chemistry was so kind to let us write a guest piece on their blog.

Finally, a new image was added to the news-item, which resulted from a recent study by one of us (Chem. Commun.201349, 6650; the Fe(IV)-oxo complex was first published by Münck, Nam, Que and co-workers in Science2003299, 1037).

Young Academy of Europe: YAEeeeyyy!!

Today I received some wonderful news...

I have been (s)elected for the Young Academy of Europe!

The YAE is a pan-European initiative of outstanding young scientists who wished to create a platform for networking, scientific exchange and science policy. In particular, the Young Academy of Europe wishes to

Provide input and feedback on aspects of doing science in Europe, with all its facets, from a “younger” perspective, in particular to the ERCInvolve top young scientists in the future European research strategy such as Long Range Plans and ESF RoadmapsSupport other young scientists in Europe in their further development and in thinking strategically about the future of their own disciplineCreate and foster a network of top young researchers across the disciplines in Europe
(more information can be found at the "About the YAE"-page).

First impressions of meeting of COST Action CM1305 (ECOSTBio) in Girona

This week took place in Girona the First Scientific Workshop of COST Action CM1305 (ECOSTBio). A more detailed impression in terms of pictures will be added to the website soon, here I just show some pictures...

Update (16-10-2014): More pictures can now be found at the website (News and Members sections).

















Twelve years later...

Today it has been 12 years since my PhD defense.

Here I just want to repeat the dedication from that time, which is still true:

voor Elvira

in lieve herinnering aan papa en mama


Rewarding reviewers

A few weeks ago, I received a mail from ACS Publications with the following message:
Announcements

Learn about other ways that the ACS is Now Open:
New programs including expanded ACS AuthorChoice, ACS Author Rewards, and an upcoming open access journal, ACS Central Science.
 It is especially the second item that caught my attention (ACS Author Rewards). As it says on the ACS Open Access website:
Encouraging ACS authors to choose open access with a $60-million stimulus program
With ACS Author Rewards, ACS provides publishing credits directly to each Corresponding Author of each article published in 2014.ACS awards publishing credits, worth a total value of $1,500 per article published in 2014; there are no limits on the number of credits an author can earnAuthors use credits to fund any ACS open access publishing option within the next three years (2015-2017); credits are transferable to another authorProgram designed to help research authors transition to new open access publishing models

No place like home (Nature)

On Twitter Karen Kaplan (Editor at the Nature journal) asked researchers for their experiences about tele-commuting, to which I replied that I had something to add. A few days later we talked on the phone, which resulted in a Feature piece in Nature in the Careers section (behind Paywall). In it my experience with the tourists on the road in the summer is mentioned, together with a comment on how you miss out on vital information (visitors, project/employment applications, ministries and the university) which is usually shared informally at coffee breaks and other informal gatherings. If you're not there, this information almost never reaches you. This is also something that we notice within our institute, where our research groups are spread out over the Faculty and the Science Park: news from the Faculty barely reaches the Science Park and vice versa.

Also in the Feature piece is my good friend Ferdinand Grozema who talks about the side-effects of having a telecommuting policy, …

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?…