Accurate modeling of non-covalent interactions of bulky conjugated molecules from fast ab initio calculations

The group of Dr. Červinka at the University of Chemistry and Technology Prague, Czechia (@CervinkaGroup, calls for a PhD student in the field of computational chemistry. This position is opened in connection to a JUNIOR STAR research project funded by the Czech Science Foundation.

Organic semiconductors represent a specific class of molecular materials. Bulky character of their molecules often renders their crystallization difficult, increasing the importance of computer-aided crystal structure predictions or polymorphs ranking. Concurrently, performing such computations requires the availability of sufficiently accurate but cost-efficient method for evaluations of energies and forces of particular molecular clusters or crystal unit cells. Prevailing aromatic and heterocyclic nature of the target materials favorises bulk structures dominated by pi-pi stacking or herringbone packing motifs. Both classical force fields and first-principles methods in their canonical form typically fail to provide an accurate description of the non-covalent interactions. Advanced ab initio methods up to the coupled clusters then prove too expensive for performing high-throughput calculations of interactions of target bulky molecules. This thesis will address the question whether there could be a first-principles method that would be accurate enough and applicable to large conjugated systems of organic semiconductors. A benchmark set of archetypal molecules and their clusters will be created to assess the performance of established and developed computational methods. Finally, delta machine learning techniques will be adopted to develop a cost-efficient approach to correct results of a low-tier cheap method to the accuracy of a high-tier expensive one.

We offer

·         Start from September 2023

·         Doctoral scholarship and a work contract

·         Catering allowance

·         Work in a dynamic young research team funded by a prestigious national grant

·         Access to state-of-the-art computational hardware and software

·         Mastering the automation of complex quantum-chemical simulation procedures


We are looking for

·         Highly motivated and responsible graduate student

·         Master degree in physical chemistry, chemical physics, or computational chemistry

·         Experience with performing quantum-chemical calculations of non-covalent interactions or cohesion of bulk materials is welcome

·         Knowledge of Fortran, Matlab, Python, C++ or similar language is welcome.

·         Excellent language skills and communication in English (level B2 or higher)

·         Willingness to travel for conferences or internships abroad

·         Ability to work both independently and to cooperate in a research team


How to apply

Please send your CV, a motivation letter and a potential list of publications. Include also at least one contact reference being able to confirm your profile. Send all documents via email to Tato e-mailová adresa je chráněna před spamboty. Pro její zobrazení musíte mít povolen Javascript.. Applications are accepted until April 15 or until the position is filled. Short-listed candidates will be invited to an online interview.


By providing your personal data in your CV, you give consent to the University of Chemistry and Technology Prague to process and file your CV for the purposes of this selection procedure. At the same time you confirm that your personal data in the submitted CV is true and accurate.