Phd Student - Off-Diagonal Thermodynamics And Its Relation To Other Factors: A Route To The Predictable Selectivity In C-H Bond Cleavage

Universities and Institutes of Czech
November 30, 2023
Offerd Salary:Negotiation
Working address:N/A
Contract Type:Other
Working Time:Part time
Working type:N/A
Ref info:N/A

20 Oct 2023

Job Information


J. Heyrovský Institute of Physical Chemistry of the CAS, v. v. i.

Research Field

Chemistry » Computational chemistry

Researcher Profile

First Stage Researcher (R1)


Czech Republic

Application Deadline

30 Nov 2023 - 23:00 (Europe/Prague)

Type of Contract


Job Status


Is the job funded through the EU Research Framework Programme?

Not funded by an EU programme

Is the Job related to staff position within a Research Infrastructure?


Offer Description

We are looking for a Ph.D. student to join the research team led by Dr. Martin Srnec at J. Heyrovský Institute of Physical Chemistry in Prague:

PhD program:

P0531D130043 - Modeling of Chemical Properties of Nano- and Biostructures (at the Faculty of Science of Charles University in Prague)


Off-diagonal thermodynamics and its relation to other factors: a route to the predictable selectivity in C-H bond cleavage

Starting from: the spring semester (March 1st) 2024

PhD research performed at:

J. Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences in Prague


RNDr. Martin Srnec, [email protected]

Annotatio n: 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: The applicant should have knowledge corresponding to a master's degree in (physical) chemistry or (chemical) physics.

Deadline for submission to Dr. Martin Srnec: If you are interested, please send your CV and motivation letter to [email protected] before November 30th . Please write in the subject line of your email SC202328.

Deadline for application for study: December 15th 2023 (https: // www.

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

Selection process

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 herewith that the personal data as stated in the CV you have sent to us is true and accurate.


Research Field


Education Level

Master Degree or equivalent
Additional Information Work Location(s)

Number of offers available



J. Heyrovský Institute of Physical Chemistry of the CAS, v. v. i.


Czech Republic


Where to apply


[email protected]



Czech Republic


Prague 8




Dolejškova 2155/3

Postal Code

182 23


[email protected]


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