PhD position: Ab initio methods for the polymorph stability ranking for molecular crystals of organic semiconductors

The group of Dr. Červinka at the University of Chemistry and Technology Prague, Czechia (@CervinkaGroup, https://sites.google.com/view/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 broad material class offering interesting properties such as potential biocompatibility, large structural variability, mechanical flexibility, or transparency. These promising properties, however, cannot outweigh insufficient conductivity of the organic matter when compared to crystalline silicon, which impedes wider spread of alternatives to the traditional inorganic platforms for optoelectronic devices. This work will concern development and applicability testing of quantum-chemical methods for modelling polymorphism of molecular crystals similar to relevant organic semiconductive materials. Larger molecular size, high degree of conjugation and frequent heterocyclic nature of the target molecules represent the challenges that the computational chemistry has to face in order to provide accurate description of molecular interactions in this field. Crystal structure prediction, accurate quantum-chemical treatment of the non-covalent interactions, their relationship to the bulk structure, and the stability ranking of individual polymorphs at various conditions will be targeted within this thesis. Finally, an interpretation of the impact of subtle variations of bulk structure on the charge-carrier mobility in organic semiconductors will be searched for.

We offer

  • Start from September 2024
  • 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 procedure

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.