It took me some time, but now I want to write my first “real” blog post. As I already announced, I wanted to write a response to Mario’s blog post on the state of computational and theoretical chemistry. Mario paints a quite depressing picture and in his view, computational chemistry is an (academically) exciting field, but there is no future for you once you got into it. I am doing theoretical chemistry myself, and even though Mario raises a number of important points, I tend to disagree with his conclusions.

But before getting to that, lets consider his points. First, he is worried that there is no real job market for computational chemists outside of academia. Second, he states that most work done by PhD students in academic groups is routine work that could be outsourced to service departments or specialized CompChem service companies. Examples of such routine work are “running calculations” and “implementing new properties”. What is then left for academic groups would to interpret results and draw interesting conclusions from them.

I will start with the second point: Is computational and theoretical chemistry really only routine work nowadays? Is our field just becoming a service branch of chemistry? I have heard quite a few other (also well established) people in the field express such thoughts. Of course, theoretical chemists have not developed methods in the past decades just for the fun of it. Instead, the field has tried to provide tools that are useful for chemistry in general. Today, we are at the point where this has become true, and hardly any experimental project can get along without some input from theory. Naturally, applying methods that have been developed before to new problems is to a large extent routine work. This is one part of what Mario describes.

However, I do not think that this is what dedicated academic groups in theoretical and computational chemistry should be doing, at least not exclusively. The more routine this kind of work becomes, the easier it will be for experimental groups to do the computational work themselves – which is happening more and more. And for the interpretation, experimentalists usually have the better idea of what is going on in their systems, anyways. If we as computational chemists rely on doing only service work, we will make ourselves superfluous in the long run.

So, if routine work is to be avoided, what is there left to do? I believe that there are lots of challenges ahead of us, both in method development and in applying quantum chemistry. In fact, my own experience tells me that when collaborating with experimentalist on real problems, you will quickly hit the limits of what is currently possible and notice that new and improved methods are required for solving their problems. Some good thoughts can also be found in Ivan’s comment on Mario’s blog. I do not want to elaborate on the specific challenges for theoretical chemistry head of us here, but some thoughts can be found is this editorial by Walter Thiel, in this special topic in Science [Paywall], and in this piece I wrote two years ago for the journal of the German Chemistry Olympiad [PDF Faszination Chemie – in German].

Now, what about the PhD students in computational chemistry? Are they only doing routine work? This, of course, depends on their supervisors and the science they are doing. Therefore, my advice to future PhD students would be to carefully check whether the group they want to join is doing real science. If you are supposed to work on implementing the n-th variant of method X and your potential supervisor cannot tell you what scientific problem this method is solving, look for some other topic. Similarly, if you are only supposed to run calculations “for experimentalist” and the scientific challenges to be addressed are unclear, there might also be better projects around.

However, even in scientifically challenging projects there are (sometimes quite large) parts that are routine work. Calculations need to be run, programs need to be debugged, and someone has to administrate your computer system. But this is the case in every branch of chemistry. Personally, I do not want to know how much time a PhD student in organic chemistry spends repeating synthesis of predecessor substances and purifying brown reaction products with his columns. This is just an essential part of science that cannot be avoided, but it should not be the only part of PhD research.

Finally, what about the job market for theoretical and computational chemists? First, of course the academic job market is difficult and not every PhD student or postdoc will eventually become a professor. But this is a topic for a different blog post. Second, I agree that there are very few jobs in industry that are really for computational chemist. However, I believe that this is going to change in the next years (and is already changing). In the same way that theoretical chemistry has become an essential part of academic research, it will also become an essential part of industrial research and experts will be required in industry. But this might be only my (too) optimistic outlook.

Nevertheless, lots of PhD students from theoretical chemistry will end up doing something else in their professional careers. This is something a supervisor should tell his/her PhD students from the start. During a PhD in theoretical chemistry you will acquire lots of skills in large-scale computational modeling and in (scientific) software development that are also relevant in different industries. Everyone of my former colleagues who decided to leave the academic world actually found a good job somewhere, even though these jobs are – with a few exceptions – outside of computational and theoretical chemistry. Again, I believe that this is not specific to our branch of chemistry. None of my friends who went into experimental chemistry is actually still working in the lab.

I think there is a bright future for theoretical and computational chemistry – otherwise I would not be doing it. There are a lot of scientific challenges ahead of us, and if you are a future PhD student and want to contribute to solving excited problems, then do so. But make sure that you are not “abused” for (only) routine work and do not expect to find a job in industry where you can continue to do what you did in your PhD.