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.

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