Postdoctoral fellowship: Energy coupling in proton-coupled electron transfer and related reactions

We are offering a full-time postdoctoral position in an original and innovative theoretical project titled:

 Energy coupling in proton-coupled electron transfer and related reactions

The coupling of spontaneous and nonspontaneous reactions drives metabolic pathways in cells, and one such type of coupling has only relatively recently been described in some protein complexes. This is called electron bifurcation, where an electron is pumped into an energetically disadvantageous pathway by another electron that takes an energetically advantageous pathway. The mechanism of electron bifurcation remains unresolved, although various models exist. Moreover, it is speculated in the literature that the entire bifurcation transfer of two electrons is realized with the help of proton transfers and in this sense the planned research direction could follow the generalization of the concept of the off-diagonal thermodynamics and its effect on kinetics, recently developed in the group of Martin Srnec. To this end, we will use an arsenal of quantum chemical methods applied to structural modular models, focusing in particular on electron bifurcations to see if they open the way to the design of artificial systems capable of energy conversion and storage. In general, the postdoc will contribute to the development of concepts in the field of chemical reactivity, which is the main focus of Srnec's group.


  • PhD in theoretical/computational chemistry.
  • The applicant must be experienced with quantum/computational chemistry and its application to a broad organic, inorganic and bio-inorganic space of chemistry.
  • The experience with the QM/MM modeling, the (ab initio) MD simulations, and an excellent knowledge of at least one programming/scripting language is highly beneficial.
  • Some background in organic/inorganic chemistry is also welcome.
  • Finally, the postdoctoral fellow is expected to have a creative and collaborative spirit who is not afraid of experimenting with computational chemistry and formulating and testing various hypotheses.
  • If you are not convinced whether you meet all the requirements, you are still encouraged to apply as long as your expertise generally matches this project and as long as you are willing to learn.


competitive position to pursue further academic or industrial career in computational chemistry.
advanced training in the application of methods of computational chemistry and in the development of new scientific concepts.
collaborative project; work in a smaller research group with intensive internal communication
attendance of international conferences on topics related to the project along with other relevant scientific events

We offer:

5 weeks paid leave of absence (holidays) per year + 3 days of paid sick-leave in addition to the statutory insurance
Flexible working-time, the possibility of part-time work
Lunch vouchers
Possibility of attending children groups of the CAS
Sports goods rental, free parking, trade union library
Language courses
Possibility of further education and career development by participating in courses organized by our institute.

Eligibility criteria:

To apply, please send your CV, cover letter, list of publications and publication record in peer reviewed journals to Tato e-mailová adresa je chráněna před spamboty. Pro její zobrazení musíte mít povolen Javascript. and Tato e-mailová adresa je chráněna před spamboty. Pro její zobrazení musíte mít povolen Javascript.. Include SC2024_06 in the subject line of your email.

If applying for the first postdoctoral position after PhD, submit a reference to your PhD thesis (if available online).
Optionally, you can provide at most three letters of recommendation from your former advisors or senior collaborator.

By providing us with your personal data in your CV, you have allowed J. Heyrovský Institute of Physical Chemistry to process and file your CV in the HR database. Your personal data will be used for the internal HR needs of the J. Heyrovský Institute of Physical Chemistry only. At the same time, you confirm here that the personal data as stated in the CV you have sent to us is true and accurate.