Friday, January 30, 2015

Highly cited paper: Accurate spin-state energies

Nice. I saw that my 2008 paper in J. Chem. Theory Comput. 2008, 4, 2057-2066 has become recognized by ISI Web of Knowledge (Essential Science Indicators) as a Highly Cited Paper..

Highly cited paper
In that paper I reported how the OPBE functional (reported in Mol. Phys. 2004, 102, 2467-2474) can be used perfectly for obtaining spin-state energies of iron complexes. This is a hot-topic area, which has led to a CECAM/ESF-Workshop in Zaragoza (Sept. 2012, see Nature Chem. 2013, 5, 7-9) and a COST Action (CM1305, ECOSTBio). See also previous blog entries here on the CECAM/ESF workshop, and on ECOSTBio.

The excellent performance of OPBE is now widely recognized and reported, not just for iron, but also for other first-row transition-metals.

Friday, January 9, 2015

"Open Data" opened by Elsevier

In the Xmas-holiday I received a message by Elsevier about the possibility to store raw research data online at ScienceDirect. Since the issue of Open Data is getting more and more important within the current research climate, this is an interesting initiative. For the moment, this is just a pilot program including 20 of its journals, but it might become a general possibility for all of its journals in the future.

I have not looked into the details of the program, so am not sure exactly what are strong and weak points. Questions that come to mind are:
  • who is responsible for the curation of the data?
  • is it possible to change the CC-BY license to a CC-BY-NC-ND license?
  • should reviewers take the additional burden of sifting through the raw research data? And this without being rewarded for their work? Because according to Elsevier, it will be the duty of reviewers and editors to do so: "Editors and reviewers validate that the submitted material is indeed considered to be raw research data in this field".
  • which kind of raw data should be made available?
  • will the raw data get its own Digital Object Identifier (DOI) to make it easier to credit the author(s) of the data?
  • who will be the owner of the raw data? The author(s) or Elsevier?
  • who will be the author(s) of the raw data? All authors for the corresponding paper or only those that were involved in its generation? (in an international collaborative research project this may become an interesting aspect)
  • when can the raw data be added to the paper? Only at submission time? 
  • What if parts of the data (which are not at all discussed or relevant for the current paper) will be used again for other future (or concurrent) papers?
  • Related to this last point: is there the possibility of an embargo during which the data have been deposited but not yet made public until other concurrent paper(s) have been published?
These are important issues that should be taken into consideration when deciding (or not) to publish raw data (in general), and within this particular pilot program as well. Nevertheless, an interesting initiative that should be studied in more detail, and could be leading to other editorial houses to follow suit.

This initiative is highly relevant for and very much related to a YAE Statement on Open Science that was released on Jan. 6, 2015, and which was prepared by the Open Science Task Force YAE (to which I belonged).

Sunday, January 4, 2015

Third New Year's resolution: Be creative!!!

A few weeks ago I gave a webinar on the QUILD program that I designed (and programmed), and while doing the preparations for it, I noticed that I hadn't updated several things in the general release, nor had been adding several new features that I had in mind. (note that the webinar itself can be viewed here)

Apart from that, I also had to prepare some figures and TOCs, which in the past months had become the last item on the list. In this case, I really needed/wanted to make it work because like they say "one good figure tells more than a thousand words". I'm prejudiced here, because my father was working as an accountant in a family-run printer company, where he was involved in the type-setting, design, until the actual printing process. Like him I am working mainly with numbers, and like him I am fascinated by the beauty of design.a

The creation of a beautiful design, be it for a figure in a paper, a TOC entry, a journal cover, a website, etc. is an important process. This is not just so for the final outcome, but also because of the thought process that is involved in it. No successful design has appeared just like that. Some deliberation is involved, after some initial attempts to define the target, and seeing if it works or not (or at least, it works like that in my case).

This creative process helps one to reflect upon the project itself, and I myself have noticed that often some new ideas spring to mind, that could be used either within the same project to make it more complete, or will lead to a completely new project. Creative thinking is at the heart of scientific life, so the third objective for 2015 is: Be creative!

a) the design of my website based on my own photos is my private dedication to his memory

Friday, January 2, 2015

Second New Year's resolution: Make 2015 epic!

Today I updated the "Funding" page at my website, where I had to put one European exchange project (CANIOC) and my main national project from Current into Past. If it were not for the COST Action I'm leading (CM1305, ECOSTBio), I would be basically penniless and unable to go anywhere.
Of course, there are proposals under revision, which without any doubt will be granted soon (I'm always optimistic, but also realistic, so way way way back in my mind I'm preparing for the worst), but still I was not happy while I was making the changes (#WelcomeToSpain).

And then I saw a tweet about "3 Steps to make 2015 epic"... The bottom line:

  1. Learn from mistakes and get smarter because of it
  2. Set one big goal, and make it work
  3. Do something out of the ordinary every day on your path to realizing step 2

Funny thing is, this comes in sync with Jamie Oliver ("the naked chef") who has a new interesting initiative: the YOU-app:

@getyouapp is about simple micro-actions. Launched today with @jamieoliver! Download from here: #youappwithjamie
01/01/2015 15:47

Every-day micro-actions in order to help people "make change happen in their own life". As they mention on the AppStore:

What’s our philosophy?
At YOU-app, we believe in micro-action.
Change doesn’t just happen one morning. Your life is the sum of all those small actions and habits you do every day.
With YOU-app we want to empower you to make change happen,
because every choice you make is significant.

Two different approaches, but with the same goal. I'm already committed: 2015 will be epic!!!!

I'm cheating a little bit, because I know 2015 will be epic:
1) COST Action meetings in Marseille and Belgrade, and summer-school in Groningen
2) Wiley book on "Spin states in biochemistry and inorganic chemistry"
3) Preparations for a splendid Girona Seminar 2016
4) Annual meeting of theoretical chemistry groups in Girona
5) Wonderful science taking place with nice results (and papers)
6) PhD scholarship for Adrià Romero
7) Marie Curie fellowship for Ferran Feixas
8) etc.
9) etc.
[points 6-9 will become clear during the year :-)]

This blog post is indeed inspired by these two initiatives :-)

Update (4/1/2015):
Today we read a moving piece in a Dutch newspaper, Trouw, about the Dutch actress Isa Hoes. She was married to (arguably) the best Dutch actor of the past twenty years, Antonie Kamerling, and unfortunately is now widow after he took his own life four years ago after a long time of depression.
The most important of this interview is about her own life, and the choices she made, or rather refused to make. Similar to the the 'micro-actions' of the YOU-app or the "Gumption"-approach, it is all about letting go of the fears for failure... She mentions two examples, one metaphorical of standing at the edge of a swimming pool and hesitating to jump in ("just do it, you will notice you will be able to keep your head up"), another more practical experience which she had with Antonie: when you see something you want to do (a night out, a dinner, a theatre), make the arrangements, buy the tickets and don't worry about a baby-sitter (or dog-sitter), this will sort itself out in the end. In the end, it's the same philosophy returning again and again: Make it happen, make 2015 epic!

Update2 (14/2/2015):
I have filled in points 6 and 7 above, because in the past couple of weeks we've had some good news about a PhD scholarship for Adrià Romero, and a Marie-Curie fellowship for Ferran Feixas. Congrats! Let's make 2015 epic!

Thursday, January 1, 2015

New Year's resolution: Be alert!!!

Today while I was searching for something else, I suddenly came across this blog-entry at Nature Chemistry's blog:


Correcting the record

In it, NC's editor Stuart Cantrill admits that all journals can make mistakes (which is normal) and highlights two corrections for Nature Chemistry papers, both of which have been brought forward on Twitter (yes, Science2.0 works!).

One of them was based on a doubt I had while preparing a post on the Computational Chemistry Highlights about the exchange-enhanced reactivity phenomena as described by Sason Shaik in Nature Chemistry and applied in Angewandte Chemie. I contacted Stu through a DM (direct message for Twitter-newbies) upon which he proceeded forward which led eventually to the correction.

The funny thing was that I had totally forgotten about my DM until I saw the "Correcting the record" post by Stu today. So, my self-imposed first New Year's resolution is to be more alert to these things...

Robin, Talent of the year?

Summer 2015 . My wife's brother came to visit us for holidays, together with their six kids and the grandparents, for the first time s...