The famous Soviet theoretical physicist Alexander S. Kompaneets liked to say that quantum chemistry is a pathology. He was referring to the scholastic side of this science, often severely cut off from experiment. To a large extent this also applies generally to all computational chemistry, which, like quantum chemistry, is based on the adiabatic approximation. Nonadiabatic corrections there are treated essentially as some modifications of the adiabatic approximation. In view of the durable complexity of chemical systems, especially in organic chemistry, it is often difficult to direct any realistic bridges between computational results and experimental data. From here follow the processes of stagnation of this field of science and the resulting dead ends of the career. For beginner theorists, I would advise you not to study computational chemistry, but computational physics. And the object of research in both cases can be the same "chemical" system. Only approaches to its theoretical study of physicists differ from the approaches of chemists. The chemist, proceeding from the "first principles", tries to calculate more and more complex systems and eventually becomes entangled in the abundance and complexity of the results obtained, and loses as a result a connection with meanings and nature itself. The physicist, on the contrary, in any complex, for example, chemical, system persistently searches for some simple and main elements that make up the physical meaning of this chemical system. It is by calculating these simple and principal elements the whole theoretical work acquires a physical meaning when a direct connection with experiment is established. The theoretical chemist tries to take into account as much as possible minor details, whereas the theoretical physicist, on the contrary, tries to neglect these minor details. As a result, the chemist-theorist loses the meanings of the whole work in essence, and the theoretical physicist, on the contrary, finds these meanings. Speech essentially deals with fundamentally different psychotypes of theorists, which, in fact, were kept in mind by Kompaneets when he said that quantum chemistry is a pathology.

The famous Soviet theoretical physicist Alexander S. Kompaneets liked to say that quantum chemistry is a pathology. He was referring to the scholastic side of this science, often severely cut off from experiment. To a large extent this also applies generally to all computational chemistry, which, like quantum chemistry, is based on the adiabatic approximation. Nonadiabatic corrections there are treated essentially as some modifications of the adiabatic approximation. In view of the durable complexity of chemical systems, especially in organic chemistry, it is often difficult to direct any realistic bridges between computational results and experimental data. From here follow the processes of stagnation of this field of science and the resulting dead ends of the career. For beginner theorists, I would advise you not to study computational chemistry, but computational physics. And the object of research in both cases can be the same "chemical" system. Only approaches to its theoretical study of physicists differ from the approaches of chemists. The chemist, proceeding from the "first principles", tries to calculate more and more complex systems and eventually becomes entangled in the abundance and complexity of the results obtained, and loses as a result a connection with meanings and nature itself. The physicist, on the contrary, in any complex, for example, chemical, system persistently searches for some simple and main elements that make up the physical meaning of this chemical system. It is by calculating these simple and principal elements the whole theoretical work acquires a physical meaning when a direct connection with experiment is established. The theoretical chemist tries to take into account as much as possible minor details, whereas the theoretical physicist, on the contrary, tries to neglect these minor details. As a result, the chemist-theorist loses the meanings of the whole work in essence, and the theoretical physicist, on the contrary, finds these meanings. Speech essentially deals with fundamentally different psychotypes of theorists, which, in fact, were kept in mind by Kompaneets when he said that quantum chemistry is a pathology.

Of course there are great opportunities in every field of human endeavor that is studied. With hard work and perseverance, there is always a way out for serious academics in the industry and academia.

Dear Dr. Alrawashdeh:

Yes, there is a brilliant future for theoretical and computational chemist. Only that the eyes of "outside of academia' are directed to another direction. In a next future, these direction will be close to a same one. See, this is a multidisciplinary area requering a muldisciplinar formation of the profissional.

Best regards

Marcos Nobre

Thanks to all the learned researchers to enlight this issue brightly.

I just want to mention three quotes:

"All truths are easy to understand once they are discovered; the point is to discover them."............... Galileo Galilei

"Prediction is very difficult, especially if it's about the future."............ Niels Bohr

“A theory can be proved by experiment; but no path leads from experiment to the birth of a theory."............. Albert Einstein.

I think these quotes are enough to answer this question!

Thanks.

Most often, people miserably fail in predicting the future, but this never prevented them from doing this again and again. My prediction: the compchem job market will do just fine (the future is neither bright nor gloomy). Note though that the largest job pool for computational chemists is rather in the industry than in academia. There are probably a few thousand of them in big pharma, smaller biotechs and contract research organizations (CROs). Overall, it is a small, niche market (compared, for example, to organic chemists or molecular biologists). As a consequence, it is highly volatile. That is, sometimes recruiters are struggling to find a worthy candidate, while sometimes worthy candidates are struggling to find a job.

The situation you describe - that of theoretical/computational chemists having very limited chances to get a good job outside of academia - was true a generation ago, but no longer. Most synthetic chemists nowadays seek or require computational support for their hypotheses. DFT computations, MD simulations, VHTS, docking and homology modeling are now part of the standard workflow in drug design. I do not have hard statistics outside of my own research group and groups with which I have been associated, but I suspect that only a minority of Ph.D. graduates in computational chemistry and cheminformatics might be going on to academic careers. I also expect that machine learning techniques would constitute an increasing fraction of research in drug and materials design.

Actually your question matches more the dynamic of hiring processes in science fields than the new industrial objectives. In the past decades, employers were interested more to be leaders in their field of expertise for the prestige of the company and the promises that can be arisen from the research efforts. Nowadays, they are more interested to the direct products and to rapid benefets that they can get from their investments. They are acting with less enthusiasm and they don't give a much more interest/policy to the human future since the credits budget for the scientific research decreased drasticlly these last years. The end of the cold war and this actual global crisis pushed the establishement to review the budgets of their scientific big projects by diminishing their contribution in the academic area.... By concentrating their efforts to finance collaborations between industrials and universities, all theoretical research in general, unlike applied research, pays the price of this austerity.

Malek