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Showing posts from 2015

Fellow of the Royal Society of Chemistry (#updated)

Just one word: Happy!!

Elected as Fellow of the Royal Society of Chemistry.

Today I received the copy of The Times (Jan 21, 2016, p. 57), where it is officially announced.

PhD scholarship available in Girona

We are looking for candidates for a 4-year PhD-scholarship from the Spanish Ministry ofEconomía y Competitividad (MINECO). More info (in Spanish) about the application can be found at the official page with the regulations of the call

Online application can be done at this page (DEADLINE: June 29, 2015, 15.00h). See my website for more details.

Our project:
Title: Spin state and enzymatic catalysis based on bottom-up computational design
Reference: CTQ2014-59212-P
Research topics: Spin state catalysisOxidation statesMolecular recognitionEnzymatic catalysisMethodological advancesRequisites: Have a Master in Computational Chemistry and Catalysis (or related subject)
Candidates should have finished this Master at the start of the contract; the start of the contract is foreseen for Dec. 2015/Jan. 2016Be admitted into a doctoral program at the start of the contractNot already have the PhD-degreeNot having had a PhD-contract for more than 12 months at the moment of applicationNot having had a PhD…

Sign petition against budget cuts to COST program

Today I received a troubling message from the COST Office that the H2020-budget for the COST program is proposed to be cut. I don't agree to these cuts for a number of reasons:

The COST program has a special place within H2020, and fosters the collaboration of scientists from different countries. Moreover, it actively promotes the participation in research of young researchers, investigators from less research-intense countries, and promotes a gender-balanced participation.As Chair as one of the COST Actions I admire these networking tools, and the scientific output they create. The main outcome of the COST program is not an sich the scientific publications (although it fosters these significantly), but creating an open mind to science and how to achieve things collectively.For all these reasons, I wholeheartedly support the petition by COST to have stable and adequate budget for Science in general, and the COST program in particular.
Therefore I would ask all to sign the petition

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…