Tuesday, December 23, 2014

Computational Chemistry: 2014 in numbers

In 2014 we learnt that two of the germinal DFT papers (by Becke and Lee, Yang and Parr) are amongst the top ten most cited scientific papers of all time, and of chemistry papers published in the last ten years, the fourth and fifth most cited again relate to computational research (Truhlar and Hess, respectively). In this vein I thought it would be interesting to perform a (pseudo)-scientific analysis of the usage of computation in chemistry research in, and in the years leading up to, 2014 as judged by bibliometric data.

Searching all 2014 chemistry papers in the Web of Science for mention of "computation" or "computational" in either the article title, abstract or keywords suggests that approximately 2.7% of chemistry research involved computation of some variety this year (9,101 of a staggering 331,699 papers). This is most likely an underestimate since searching for more specific phrases such as "DFT" will turn up more hits. The same analysis over previous years reveals a steady increase in the proportion of chemistry research using computation from 0.6% in 1994, to 1.1% in 2004 and 2.2% in 2010.

Around 20% of all the computational chemistry papers published in 2014 emanate from the USA, more than double the closest competitor, China. The top ten nations in terms of publications are USA 19.5%, China 9.3%, Germany 6.1%, India 4.3%, France 4.0%, Italy 3.8%, Spain 3.7%, England 3.6%, Japan 2.7% and Canada 2.4% - making nearly 60% of the total output. A decade ago in 2004 the ten most prolific countries accounted for around 87% of total output, which indicates that recent years have witnessed a greater global involvement  in computational chemistry. Noticeable trends are seen in individual nations share of the computational chemistry pie, with the USA and some European nations effectively halving their fraction of papers between 2004 and 2014, with China's output nearly doubling from 5.4% in 2004 to 9.3% in 2014 and the emergence of India from outside the top ten into fourth place in 2014. It should be borne in mind that the globalization of science will inevitably lead to some over counting of papers here, due to multiple addresses appearing on the same paper.

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