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.
Large structural and chemical variability of organic semiconductors raises the need for computational screening of key electronic parameters of the bulk phase, such as the band gap or the charge-carrier mobility. The latter property remains rather low for most existing organic semi-conductive materials when compared to the traditional inorganic crystalline platforms of the optoelectronic devices. Understanding relationships among the bulk structure, non-covalent interactions therein, electronic properties, conductivity, and the response of all such properties to temperature and pressure variation will greatly fasten the material research in the field of organic semiconductors. This thesis will employ the established electronic structure methods with periodic boundary conditions, as well as fragment-based ab initio methods to map the cohesion of bulk organic semiconductors with the charge-carrier mobility is both crystalline and amorphous structures of these materials. Ab initio calculations and the Marcus theory will be used as the starting point for a detailed investigation of the impact of local structure variations, due to chemical substitution, thermal motion, or polymorphism on the conductivity of target materials.
· 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 electron structure of molecules or 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
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