PhD position in theoretical exploration of the principles enabling the control of chemical selectivity: Concerted proton-electron transfers and beyond.

Offer of a topic for PhD study

PhD program:

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

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

Theoretical exploration of the principles enabling the control of chemical selectivity: Concerted proton-electron transfers and beyond.


Starting from: the fall semester (Oct 1st) 2024

PhD research performed at: J. Heyrovský Institute of Physical Chemistry of the Czech Academy of Sciences in Prague

Supervisor: RNDr. Martin Srnec, Ph.D., martin.srnec@jh-inst.cas.cz  (www.srneclab.cz)


All of the computational and theoretical effort will aim at understanding an interplay of various physico-chemical factors affecting concerted electron-proton transfers (CEPTs) and beyond, with the ambition to extend significantly our ability to make reactions more selective. This is a crucial prerequisite for more environmentally friendly, material and energy saving chemistry. Particularly, selective activation of aliphatic C−H bonds represents a real challenge for the current synthetic chemistry searching for routes with fewer and more productive steps. From this perspective, the research on biomimetics of metalloenzymes and related synthetic/artificial systems with the CEPT process placed in the center of their catalytic function provide insightful and quantitative guidelines for rational design of new effective catalysts. To this end, we will use an arsenal of quantum chemical methods and analyses as well as traditional and non-traditional chemical concepts. In general, the PhD candidate will also contribute to the development of concepts in the field of chemical reactivity, which is the main focus of Srnec’s group.


The applicant should have knowledge corresponding to a master degree in (physical) chemistry or (chemical) physics. Background in quantum chemistry/computational chemistry is very beneficial. An excellent knowledge of at least one programming/scripting language is also beneficial. Some background in organic/inorganic chemistry is also welcome. The candidate should be enthusiastic about learning new things in quantum/computational chemistry and its application to the broad area of organic, inorganic and bioinorganic chemistry.


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

Eligibility criteria:

To apply, please send your CV, a motivation letter, transcripts of all courses and grades, and contact information for two references to recruitment@jh-inst.cas.cz and martin.srnec@jh-inst.cas.cz . In your motivation letter, please explain how the proposed research aligns with your interests and why you believe you are a good fit for the position. Please include SC2024_14 in the email subject line. For any inquiries, contact martin.srnec@jh-inst.cas.cz.


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