Computational theoretical chemistry is amazing, but it is a career dead-end. Today, hordes of grad students are in the field doing technical work with little scientific innovation. They will earn a doctor title and then move to a completely different field. The system needs them to keep up to the high-production demands, but is it fair? Maybe the future of CompChem is in outsourcing.
I am a professional in computational theoretical chemistry (although my background is in physics). Many people have never heard of this field, which consists of investigating chemical processes through computational simulations; and developing methods and computer programs to do such simulations.
Maybe the field will become a bit more sexy now that the Nobel Prize in Chemistry 2013 was awarded to three scientists in it. But for the chemistry community, computational theoretical chemistry, with its branches into fields as far apart as molecular biology and material sciences, has been part of the scientific routine for decades.
(Just for curiosity, a couple of illustrious names who once contributed to the field are Peter ‘Boson’ Higgs and – serious – the German chancellor Angela Merkel.)
There is an elephant in the room, anybody wants to talk about it
The problem with computational theoretical chemistry is that it is a career dead-end. After earning a doctorate in the field, the young researcher will find out that the job market is saturated. If he is clever enough, he will quickly move to a completely different area (like Merkel did), otherwise he risks haunting chemistry departments for years, jumping between precarious temporary contracts.
The reason the job market is so bad is a basic population ecology problem: too many people for too little resources. Any research group to survive must recruit hordes of graduate students to produce loads of scientific papers. This is just normal in hard sciences, and it is not generally a problem for most of chemistry fields because industry will absorb those young professionals. The particular problem with theoretical computational chemistry is that positions out of the academy are rare, creating a great surplus of people with a useless doctorate title.
From a cold population analysis, every established professor should be educating in average not more than the number of professionals that the job market will be able to absorb. In a field like catalysis, where professionals are largely required by industry, this may allow a professor to award few doctorates a year. In a field like computational theoretical chemistry, however, this may allow to award only a few doctorate titles during the whole professor’s career.
Right now, the situation edges the ridiculous: professors in the field often have half-dozen simultaneous students. I have colleagues who, even without tenure, have already few doctorate students. (And in a couple of years they will be competing with their pupils for a position!)
There is nothing that those senior researchers can do, as they need the students to keep the projects running, but I cannot avoid asking: Is it fair to let students specialize for years in a field that they will most probably have to completely abandon? Is it the better use of scholarship resources investing them in people who will not act in the field?
My two cents to move the elephant out
Research on computational theoretical chemistry should be deeply reformulated.
First of all, the number of graduate students in theoretical computational chemistry needs to be strongly reduced. To compensate the shortage of people, most activities in computational theoretical chemistry should be outsourced to technical departments and companies.
Much of the work in the field are technical and routine activities. If the research group needs simulations of the thermochemistry or a benchmark of vertical excitations for a new compound, this could be perfectly done by a technical staff. This data should be requested to a technical department in the same way we request NMR measurements.
If the group needs maintenance of their computer cluster, they should call the local IT department or have budget prediction to hire a company to do the service.
If the group needs to compute a property that standard commercial softwares can still not provide, their budget should allow to call their favorite CompChem company and hire them to implement it. In fact, if the group is developing a robust software in the field, it should be stimulated to spin-off from academy, as Gaussian or Turbomole successfully did.
Right now, armies of graduate students are buried into doing DFT, MD, CC, CI, MP2 simulations (make up a random acronym, probably it is already in use), writing codes, administrating computer systems. They think they are doing science. No, they are doing technical well-stablished routine work with little scientific innovation. The science happens afterwards, when those data flowing out of the computers clusters are taken, analysed and used to model reactions, discover new processes and understand nature.
Outsourcing is the key for a fair future for computational theoretical chemistry, where professionals have real working contracts and career perspectives; where studentship fundings are not wasted to educate people who will ending up working on a completely disconnected field.
- I invite you to check another recent post on this topic, “PhD: Less Is Better.“