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Showing posts from 2012

Spin states: a real problem (?)

From 18 to 21 September 2012 took place the CECAM/ESF Workshop on Spin states in biochemistry and inorganic chemistry at the Z-Cam center in Zaragoza (Spain). This meeting joined experimentalists and theoreticians working in the field, who gave wonderful presentations of their work, but also led to lively discussions of not only successes, but also drawbacks, challenges and state-of-the-art studies.

On 18th December 2012 the workshop appeared in Nature Chemistry, within the News & Views section (written by Miquel Costas and Jeremy Harvey, thanks!!):

"Spin states: Discussion of an open problem", M. Costas, J.N. Harvey, Nature Chem.2013, 5, 7-9

The workshop has now also been highlighted in RSEQ's Anales de Química (Noticias, p. 70). (Update3: Link address restored to new location)

More pictures of the workshop can be found in an earlier post.

The workshop is also mentioned in a Perspective in International Journal of Quantum Chemistry that I've been asked to …

My Chem Coach Carnival

This week on Twitter there is the #ChemCoach carnival, as organized by @SeeArrOh in which my hand was forced by doing a retweet... (but forced in a nice way). So now I'm obliged to contribute to the carnival.. (day 1, day 2, day3..)

Your current job. I'm an ICREA Research Professor at the University of Girona. ICREA stands for Institució Catalana de Recerca i Estudis Avançats, i.e. the Catalan research institute, which does not have its own facilities but places the Research Professors within the Catalan universities. Basically it means that ICREA hires excellent investigators to do breathtaking research, performed within the universities (or other research centers). 
I'm a Chemist.... working in the Institute of Quantum Chemistry and Catalysis (IQCC), and work on different things: method development, DNA, transition-metal complexes, iron proteins, fullerenes, supramolecular cages.

What you do in a standard "work day." I'm a computational chemist, so basically I…

CECAM/ESF Workshop on Spin states in biochemistry and inorganic chemistry

UPDATE 2: Here are more pictures by Mikael Johansson:

UPDATE: The conference picture is available at the CECAM website:

This week I'm organizing a CECAM/ESF workshop in Zaragoza at the Z-Cam node of CECAM, with many good talks, good discussions and nice people. Here are some pictures:

My longest project so far

Just today we were told that a paper of us has appeared online:
Chem. Eur. J. 2012, 18, 12372-12387
(UPDATE: it has been published with page numbers at 24-9-2012)

It is a collaboration with the groups of Prof. Wijmenga (Nijmegen, NL), Prof. Bickelhaupt (Amsterdam, NL), Sychrovsky (Prague, CZ) and Prof. Sponer (Brno, CZ), which started in 2006 when I was still in Amsterdam in the group of Matthias Bickelhaupt.

A few years before we had published a Communication in the Journal of the American Chemical Society:
J. Am. Chem. Soc. 2004, 126, 16718-16719
that dealt with the calculation of NMR chemical shifts of DNA base pairs. As a result, Sybren Wijmenga contacted us if we could do something for the calculation of NMR chemical shifts as a function of the glycosidic torsion angle. This angle determines how the DNA base rotates over the sugar moiety, as shown in the following figure:

This rotation has a profound effect on the NMR chemical shifts, as shown in the paper, but exactly how was not c…

Preparations for CECAM workshop on Spin states

In a few weeks time, I'll be organizing a CECAM workshop on "Spin states in biochemistry and inorganic chemistry", with an impressive line-up of speakers: Larry Que, Jeremy Harvey, Per Siegbahn, John Perdew, Kara Bren, Martin Kaupp, Ulf Ryde, Eckard Münck, Kristine Pierloot, Miquel Costas, Bob Scheidt, Markus Reiher, etc. etc. See:
(and note, it will be highlighted in Nature Chemistry)

I have prepared a Google Maps with the most important places for the workshop, and interesting things to visit in Zaragoza:

The hotel for the participants is the *****-star hotel Palafox in the city center:
The workshop will be held at the Z-Cam center (Calle Mariano Esquillor s/n, Edificio I+D, 50018 Zaragoza), and transportation will be arranged for the participants from the hotel to Z-Cam in the morning and evening.

There is a fast train connecting Barcelona and Zaragoza, for wh…

This is what a scientist looks like

A few months ago, I saw on Twitter a fascinating page to show that scientists are not nerds, geeks, un-social people, but instead are normal people:

And of course, I decided to send a picture of myself to be added. It took a while (some months), but this weekend my entry was present:
(update: I sent the picture on March 17 and was thus posted on August 6)

The picture is from somewhere in France, and shows me enjoying some paintings.

A thing I found very surprising is the large amount of belly dancers on these pages; especially when I saw it for the first time, something like half of all entries were with belly dancers. Searching quickly, I found only one:
Belly Dancing Scientists

MGMS Silver Jubilee Prize 2012

Some days ago I received a very very nice e-mail message, starting with:

"I am pleased to inform you that the MGMS prize committee has decided to award the 2012 Silver Jubilee prize to you."

And today it has been announced officially at the MGMS (Molecular Graphics and Modelling Society) web-site:
(and on

I am very honored to have received this prize!!

a picture of the prize

DFT Popularity Poll 2012

For the third time, we are holding an (annual) online popularity poll of density functionals.
The form for participation can be found at:

More info about the poll, the reasons for holding it, and the news-item for last year's poll can be found at

Enjoy, give your preferences, and come back in October when we will have the results of this year's poll!!!

Results for the #DFT2011 popularity poll: and the winner is...

Last year we held the second edition of the annual popularity poll for density functionals, between June 1st and October 1st; this week we have published the news-item about the poll results, and constructed the PACO2011 functional from these.

For the second year in a row, the winner was PBE0, and not the widely used B3LYP (which came second). The news-item shows all the data, in a nice format.

And just a curiosity: the news-item has been downloaded more than 1000 times within the first two days.