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Showing posts from January, 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..

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.

"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 …

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 proc…

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:

Learn from mistakes and get smarter because of itSet one big goal, and make it workDo 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:


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:

NATURE CHEMISTRY | THE SCEPTICAL CHYMIST Correcting the record04 Jun 2013 | 09:56 BST | Posted by Stuart Cantrill | Category:  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 Chemistryand 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. S…