CATCO (Computational and Theoretical Chemistry Group at SMU Dallas TX, webpage: is looking for a postdoctoral fellow possessing interpersonal skills, being capable of innovative research, and being able to work in a team. Duration is 12 month with a possible extension up to 3 years.

The research project will include high-accuracy calculations with CASPT2, CCSD(T), and MRCC methods including relativistic effects.


  • PhD in Chemistry or a related field.
  • A track record of peer-reviewed publications.
  • Knowledge of symmetry and Group Theory.
  • Experience with multi-reference problems.
  • Experience with quantum chemical programs such as CFOUR, MOLPRO, MOLCAS, etc. is a must.
  • Knowledge of Linux or UNIX operating systems on multicore machines.
  • Knowledge of effective use of graphics software (statistics, correlations, movies) is needed.
  • Knowledge of scripting languages in particular Python is a plus.
  • Knowledge about transition metal chemistry and/or enzyme catalysis is a plus.

OBJECTIVES of the project:

The project aims at deriving a general design principle for the next generation of chemical catalysts combining features of homogenous and enzyme catalysis. The unified reaction valley approach will serve as a powerful quantum chemical tool to study the mechanism of catalyzed reactions in detail.


All postdocs are exposed to CATCO’s upper level graduate courses providing an intense training in theory, (e.g. correlation corrected methods, QM/MM, advanced DFT theory, relativistic methods, etc.) but also include fields such as Computer Assisted Drug Design. In addition they receive an extensive training how to work with today's most common quantum chemistry packages efficiently and how to perform a professional analysis and chemical interpretation of results. CATCO's postdoctoral fellows are exposed to career enrichment activities available at SMU such as grant writing workshops and career guidance seminars offered regularly on campus. CATCO's postdocs may engage as teachers in the computational chemistry labs, workshops for high-school students, and they may supervise undergraduate research. SMU offers an English class free of charge to improve language skills as needed.


Rapid publication of results; If desired, preparation for a university career.


Please send cover letter, CV, letters of recommendation (or names and contact info of at least 3 reviewers) and other supporting materials (such as papers, thesis, etc) in one pdf file to ekraka [at]