Research assistant - Off-diagonal thermodynamics and its relation to other factors: a route to the predictable selectivity in C-H bond cleavage
We are looking for a research assistant to join the research team led by Dr. Martin Srnec at J. Heyrovský Institute of Physical Chemistry in Prague:
Topic:
Off-diagonal thermodynamics and its relation to other factors: a route to the predictable selectivity in C-H bond cleavage
Starting from: March 1st 2025
Annotation:
Among the many chemical reactions in living organisms and industrial production, the coupled proton-electron transfer reactions occupy a central place. These include, for example, the formation of new carbon skeletons of molecules by selective cleavage of C-H bonds, or most of the reactions responsible for energy conversion and storage in living organisms. Therefore, the focus of the student will be on understanding and theoretically predicting the rate and selectivity of these reactions. Currently, Srnec’s group has already developed an original concept, which introduces completely new thermodynamic quantities asynchronicity and frustration (denoted as off-diagonal thermodynamics). Off-diagonal thermodynamics, together with reaction energy, form a complete thermodynamic basis - a triad that controls the rate and selectivity of reactions. Using an arsenal of quantum-chemical (and other theoretical) methods combined with machine learning techniques, we will further develop this concept and explore the relationships of thermodynamics with other factors to better program selective C-H bond cleavage. Part of the research will focus on developing efficient strategies for designing reactions through fine-tuned frustration and asynchronicity towards selective H-atom abstractions beyond the state of the art. We also expect to decipher the impact of the C-H bond cleavage on the reactivity/selectivity of the formed carbon-radical intermediate that undergoes a chemical transformation. This is extremely important area that includes the formation of new complexity-creating carbon-carbon and carbon-based skeletons, leading to new compounds with potential medicinal activity.
Requirements:
Knowledge in the fields of numerical mathematics, mathematical optimization, machine learning, and algorithms in artificial intelligence overall. Knowlegde of programming especially in C++ and Python. Knowledge of physical chemistry is the advantage.
Deadline for submission:
If you are interested, please send your CV and motivation letter to recruitment
jh-inst.cas.cz (recruitment[at]jh-inst[dot]cas[dot]cz )before 27. 2. 2025. Please write SC2025_04 in the subject line of your email.
Benefits:
- 25 days 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, work-life balance
- Lunch vouchers
- Subsidy for sports and cultural activities
- Recreation subsidy, recreation subsidy for children
- Possibility of attending children groups of the CAS
- Possibility to use discounts in recreation centers of the CAS
- Sports goods rental, free parking, trade union library
- Language courses
- Attractive location
- Health and social insurance paid mandatory by the institute
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