PhD position in Computational Chemistry: Characterization and Catalysis on nano-porous materials

PhD position is available in the Adsorption and Catalysis group led by Prof. Roman Bulánek at the University of Pardubice (UPCE), Pardubice, Czech Republic ( The Adsorption and Catalysis group mainly focuses on designing, characterizing, and applying nanostructured and nano-porous materials for adsorption and catalysis.  For more information see group pages ( The computational part of the project is led by Dr. M. Rubeš (UPCE, IOCB -š-9151a52b0/) and Dr. O. Bludský (IOCB

Project:  Exploring Catalytic Potential: Computational Analysis of Metal Nanoparticles Encapsulated in Nano-Porous Materials

The primary objective of this doctoral research is to employ ab initio and MM modeling techniques for the comprehensive characterization and description of nano-porous catalysts featuring encapsulated metal nanoparticles (NPs). The focus will be on their application in the hydrogenation of CO2, conversion of light alkanes to olefins, and dehydrogenation of alcohols. Theoretical modeling will be intricately linked with experimental measurements, facilitating the validation of computational models through comparison with empirical evidence/data.

The PhD thesis will be conducted as part of a research project supported by the Czech Science Foundation, involving collaboration with multiple research groups both within the Czech Republic and internationally.

The project's overarching objective is to advance the understanding at the atomistic level regarding the properties of metal nanoparticles situated within the pores and cavities of nano-porous matrices.

Requirements: The successful candidate should have a Master’s degree in chemistry or physics focusing on physical chemistry or chemical physics with a focus on computational aspects (ab initio methods, molecular mechanics, etc.).

We offer:

  • study in a well-established research group on attractive scientific topics
  • above-standard scholarship
  • living in a quiet, medium-sized city with a relatively low cost of living
  • continuous support and mentoring from the supervisor
  • possibility of further education in various workshops or mentoring activities, training to best prepare you for a career in academia or industry and develop your professional skills
  • rewarding and challenging job in an international environment characterized by collegial respect and academic freedom
  • work on the latest issues that impact our society
  • flexible working time allowing work-life balance
  • work in an inspiring environment that invites you to conduct high-quality research
  • excellent conditions to shape your career in a meaningful way and take it to the next level
  • you will benefit from excellent training in catalysis to further expand your portfolio


The call is open until February 29th, 2024, and all essential information about the conditions of study and the necessary documents required for the application can be found on the pages of the Physical Chemistry study program ( If interested, contact the supervisor and Guarantor of the study program, prof. Ing. Roman Bulánek, Ph.D. (e-mail: Tato e-mailová adresa je chráněna před spamboty. Pro její zobrazení musíte mít povolen Javascript.) and supervisor Dr. Miroslav Rubeš, Ph.D. (e-mail: Tato e-mailová adresa je chráněna před spamboty. Pro její zobrazení musíte mít povolen Javascript.). We welcome applications from people with diverse backgrounds, e.g., age, gender, race, disability, sexual orientation/identity, and social, religious, and ethnic origin. A diverse and inclusive working environment with equal opportunities is essential to us/our university.