Basic Purpose: Computational Catalysis Postdoctoral position

The research project aims at understanding catalysis at fundamental level to enable the discovery  catalysts for biomass conversion processes. Computational work involving Atomistic Modeling (Gaussian, VASP), Molecular Dynamics and Data analysis. (Starting date is December 2020)

Knowledge, Skills and Experience:

Primary major in Computational Catalysis, in particular heterogeneous catalysis. A recent PhD (in the last three years) in Chemistry or Chemical Engineering/Materials Science is preferred. A strong knowledge in simulating reaction mechanisms (using VASP/CP2K) and microkinetic modeling of biomass related molecules are desired. Demonstrated computational chemistry theoretical knowledge via lead publications is required. Knowledge of Machine Learning and Data Science techniques, programming (python), and scripting is important.

This position will involve a considerable amount of computational simulations  work with atomistic modeling of heterogeneous catalysts. Theoretical work is closely collaborated with NREL, ORNL, and PNNL via Bio energy Technology Office Funding . The candidate is expected to think and perform simulations  independently and conduct research in a highly interdisciplinary environment of chemist, physicist and materials scientists. The candidate is expected to publish and present, project reports, and peer reviewed papers and proceedings.

Interested and qualified candidates are advised to contact Dr. Rajeev Assary via assary(at)anl.gov with cover letter, CV, 1-page research Statement, details of three recommendation writers.