Although classifications and rankings do not define the range or scope of work a person/group can do, they are usually popular to look at, unfortunately these views are sometimes misleading in the decision making process, e.g. funding. How expensive is in average our science compared to that of say organic chemists? It indeed depends on the computer facilities at hand and how much are they used, as well as the kind of synthesis performed by this hypothetical org. chem.

The line between theoretical and computational is becoming diffuse, and the branches are increasing (chemoinformatics, chemometrics, bioinformatics and so on.) But since they are somewhat intangible, the results of our calculations seem to often fall into the black box category and hence dismissed or taken with reserves.

There is no doubt that a lot of companies are making a lot of money by selling all kinds of software related to chemistry, from electronic structure calculations to molecular sorting and recognition as well as data analysis. It cannot be denied the enormous amount of scientific effort put in develop such products. Also, pharmaceutical companies make a full use of computational methods as a way to find new drugs in shorter times.

Not too long ago, in the Computational Chemistry List, there was a discussion about whether or not computational chemists were ‘arm chair scientists’ and I’ve been meaning to post on the subject since then. Are we arm chair scientist? maybe so. Is that a bad thing? Of course not! My father is a retired mathematician and I know for a fact that he seldom left his desk, let alone his office. The idea of being an ‘arm chair scientist’ was just obvious for him and there was no need to ever question it. A friend of mine from Mexico told me that there are very few experimental physicists there because for years it was cheaper to make theoretical physics than experimental. I think nowadays students are encouraged to undertake experimental physics in order to balance the ratio.

From my point of view computational chemists can be divided into the following three major categories:

1) Those who develop new theories regarding the electronic structure of molecules as well as new models for modeling its behavior and properties.

2) Those who develop new codes for solving long standing problems. Within this branch we can find also those who develop new basis sets, density functionals, pseudopotentials, semi-empirical methods, force fields, etc.

3) Those (such as myself) who use the products of the previous two branches and apply them into solving problems of chemical interest.

We certainly don’t tackle chemistry the same way our experimentalist colleagues but then again they don’t tackle chemistry the way they used to a hundred years ago. I remember that prof. Raymundo Cea-Olivares at UNAM used to say that chemistry has become ephemeral, since synthesis lasts a day and then the job turns into physics when acquiring and analyzing spectra in order to assess the compound’s identity.

One thing I’ve noticed is that apparently it has become trendy for every research group to develop its own code and those are not good news for people with good knowledge of theoretical chemistry as well as good chemical insight but with poor programming skills.

Just pouring my opinions on the subject…