Five years of polling the computational chemistry community

Figure 1. Normalized number of citations for PBE0 papers, before (2006-2010) and after (2011-2013) the first news-item of the DFT poll (100 = average number of citations for 2008-2010 for each of the three papers separately).

At Nature Chemistry we all love Density Functional Theory and we all love polls – so what could be better than a poll on DFT? Marcel Swart, Matthias Bickelhaupt, and Miquel Duran have, for the last five years, been running a poll to find out which functionals the computational chemistry community like or dislike. The results of the the 2014 poll are now out and we have a guest post from the three of them to explain a little more about it.  Read more

News and Views: Molecular motor speed limits

The July issue of Nature Chemistry features a paper from Stephen Meech, Ben Feringa and co-workers that looks at the ultrafast dynamics of a unidirectional molecular motor. Such motors work through a two step process and enough is known about the thermally-driven second step to be able to improve its efficiency through molecular design, but not so much is known about the light-driven first step, the power stroke. After the Meech and Feringa paper, however, we know quite a bit more!  Read more

Of polemics and progress

Taken from Glowacki et al.

As Stuart posted last week, the March issue is now live and it features a ‘web focus’, which is a small collection of articles related by a topical theme and brought together on their own special page on the Nature Chemistry website. The theme of this web focus is protein dynamics and we have two Perspectives (Good vibrations in enzyme-catalysed reactions and Taking Ockham’s razor to enzyme dynamics and catalysis) and an editorial covering the topic.  Read more

Fall MRS Meeting 2011: Analogies, highlights and trivia

I’ve spent the last week in, as Ros Daw described on Wednesday, a relatively balmy Boston, mooching around the halls of the Hynes Convention Center and the Sheraton diving in to whichever session of the Materials Research Society meeting took my fancy. Unfortunately, there’s now a very cold bite to the air in New England but thankfully I’m on my way home to the Old England.  Read more

ACS San Francisco 2010: Questions time

The meeting is winding down a little and although the week has been good, I’m pleased because I’m ready to come home. These meetings are usually tiring but this one in particular seems to have really taken it out of me. Maybe the jetlag and the 11 hour flight play a role but mostly it’s the long days and that you never really switch off during the week.  Read more

ACS San Francisco 2010: The week ahead

I’ve arrived safe and sound in sunny San Francisco for the ACS meeting. The journey here was trouble-free and actually quite pleasant. I managed to watch a film, read four manuscripts and see the stunning scenery of Greenland, the Rockies and San Francisco.  Read more

More Nobel reflections

In December, we published an editorial called “Questioning chemistry” that discussed the definition of chemistry on the back of the recent awarding of the Nobel prize in chemistry for research into the “structure and function of the ribosome”. It was further discussed here on the Sceptical Chymist.  Read more