Thursday, November 6, 2014

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.
Results for 5th DFT poll (2014)
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 Science 2003299, 1037).
Is it a fly? A helicopter? No! It is a famous Fe(IV)-oxo complex

Sunday, October 26, 2014

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 ERC
  • Involve top young scientists in the future European research strategy such as Long Range Plans and ESF Roadmaps
  • Support other young scientists in Europe in their further development and in thinking strategically about the future of their own discipline
  • Create and foster a network of top young researchers across the disciplines in Europe

(more information can be found at the "About the YAE"-page).

Saturday, September 27, 2014

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).

















Wednesday, September 10, 2014

Twelve years later...

Today it has been 12 years since my PhD defense.

PhD thesis certificate, September 10 2002
Here I just want to repeat the dedication from that time, which is still true:

voor Elvira

in lieve herinnering aan papa en mama


Wednesday, August 13, 2014

Layout of blog changed

I have just updated the layout of the blog to a more modern style.
Hope you like it...

Thursday, March 27, 2014

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 earn
  • Authors use credits to fund any ACS open access publishing option within the next three years (2015-2017); credits are transferable to another author
  • Program designed to help research authors transition to new open access publishing models
  • With an estimated 40,000 or more articles to be published in ACS journals in 2014, this stimulus provides the research community with $60 million or more in savings, fueling participation in open access at ACS
I tweeted about it:
Marcel_Swart
#lt, it would be even better if it would be followed up by a #refereerewards system @ACS http://t.co/8jrt60xqw0
12/03/2014 18:00 

Which was followed up by many people, e.g. by @stephengdavey (an Editor for Nature Chemistryor @JakeYeston. My argument is as follows:

Given that at the moment reviewers are not rewarded for their work, it would be reasonable for publishers to propose some kind of reward system. This might be credits that can be used to publish papers in Open Access, or as I argued in the past, credits for buying books (given that publishers often have both journal and book sections).

Clearly I see some problems arising, since ideally these credits would be stored centrally in some kind of clearing house (similar to the European Central Bank). But in the end these credits will be equivalent to money, and so creating such a central clearing house would be quite difficult. Moreover, even though I may have credits at e.g. Nature, it does not mean I will be able to publish there. Still, I think that within one publisher's house (NPG, ACS, RCS, Wiley, Elsevier, Springer, ...), it would be possible to setup internally such a credit system. Indeed, ACS has already done so (but as far as I'm concerned, rewarding the wrong group of people, i.e. authors instead of reviewers).

Moreover, recently I also received an invitation to review for PeerJ, which has already such a system in place:

As an indication of our gratitude, any reviewer who submits their review on time is provided with a Coupon entitling them to an entirely free publication with PeerJ (see details at the bottom of this email).
Well done PeerJ!!

Update (18/2/2015):
Today I received the following message from Springer:
A scientific journal’s greatest responsibility is to ensure that all contributions accepted for publication are rigorously but fairly reviewed. Without your hard work, this would not be possible.

As a sign of appreciation, please accept this offer for 50% off your next Springer Shop print or eBook purchase. 
Nice!

Thursday, February 6, 2014

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, which may compete with paternity leave unintentionally. The good thing of telecommuting is nicely summarized by him: "It's not unpleasant to be at a bit of distance", and adds that "you don't have to be less productive".

Telecommuting: No place like home

Nature
 
506,
 
121–123
 
 
doi:10.1038/nj7486-121a
Published online
 

Saturday, January 4, 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.
Summary of results for density functionals polls (2010-2013)
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 single-answer optB88-vdW entries had been entered" (a quote from the 2013 news-item). Just to give an example of such a series of single-answer entries:
1/6/2013 10:38:24
1/6/2013 10:38:31
1/6/2013 10:38:39
1/6/2013 10:38:47
1/6/2013 10:38:54
1/6/2013 10:39:02
1/6/2013 10:39:10
1/6/2013 10:39:18
1/6/2013 10:39:26
1/6/2013 10:39:33
Note that we do not have any information about from where these entries were made (nor do we want to know: we want the poll to be as anonymous as possible). And we must add that we are sincerely sorry for the authors of the optB88-vdW functional, who have fallen victim to this, but we have seen no other way out than to disqualify the functional. We counted on the integrity and fairness of the people in the computational chemistry community to not try to bias the outcome of the poll, but simply state their preference for density functionals only once. Apparently, we will have to take measures to try to avoid this situation from happening again.

Summarizing:
PBE has once again been the winner of the #DFT2013 poll, followed by PBE0 (a.k.a. PBE1PBE) and B3LYP. Range-separated hybrids seem to gain in popularity, while dispersion-corrected functionals remain less popular than their non-corrected versions (surprisingly).

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
Scandium-capped iron-oxygen complex
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]
The Maximum Aromaticity crew
What can I say? It is always nice to have an Angewandte paper...


M. Swart, "Spin states of (bio)inorganic systems: successes and pitfalls"
Int. J. Quant. Chem. (Perspective) 2013, 113, 2-7
http://dx.doi.org/10.1002/qua.24255
[cover: http://dx.doi.org/10.1002/qua.24365]
One of the auto-discarded possibilities for the cover image
I had been asked to write this Perspective through Twitter (and what a fun way of receiving such an invitation!!), which deals with spin states and is highly related to the ECOSTBio COST Action that was approved last November.


M. Swart and F.M. Bickelhaupt, "Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H + CH4 → CH4 + H"
Molecules 2013, 18, 7726-7738
http://dx.doi.org/10.3390/molecules18077726
DFT, CCSD, CCSD(T), CCSDT data for the smallest SN2 reaction
This paper is my article number 100!!! :-)

*update1: I forgot to mention that in this article #100 we report reference
energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS).

*update2: This week we celebrated the 100th paper with a cake


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 tackle a diversity of chemical problems where spin is an important factor.
Summary of the ECOSTBio Action: theory and experiment combined
At this moment (Jan. 4) a total of 9 countries had already signed up, with the rest of the countries currently working on their part. It is to be expected that the ECOSTBio will kick off in the coming months (before April).

Update: First MC meeting will be on April 28.

Update2: This Action is a follow-up on the 2012 CECAM/ESF workshop I organized in Zaragoza with Mikael Johansson, and which has been highlighted in Nature Chemistry and Anales de la Química.

Update3:
At April 11, 21 countries were signed up, with two more to come maybe (Italy, Finland)

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.
An eager audience before my talk "I'm a Chemist....."
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?" (No and Yes), to "Can you give an example where computational chemistry has been used in a really important study?" (Yes, see this paper in Science). (in parentheses, the short answers, of course during the discussion I elaborated much more on it)

Afterwards, the different classes wanted to have their photo-op with me, as can be seen here, here and at some of the photos posted here. It was fun to be there!

PS. Last year's visit to Vilablareix led to an interview by some of the pupils.
PS.2. Here is my entry to 2012's #ChemCoach Carnival about what I do as ICREA Research Professor on a regular day.

Robin, Talent of the year?

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