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A Postdoctoral Researcher position is available in Dr. Pere Miro’s research group in the Chemistry Department of the University of South Dakota. This position involves research in the area of computational chemistry. The project will involve using advanced computational methods to understand the nucleation and growth of functionalized polyoxovanadate-alkoxide clusters, as well as the ability of these clusters to catalyze the reactions of small molecules. Specifically high-level quantum chemical calculations and neural network algorithms will be used to examine the nucleation mechanism of first-row functionalized polyoxovanadate-alkoxide clusters as well as to better understand the impact of dynamic experimental conditions on the structure-redox relationships and multi-electron reactivity of the clusters. A combination of density functional theory calculations benchmarked against domain-based local pair natural orbital coupled cluster and second-order complete active space methodologies will be used to characterize nucleation intermediates and derive neural network potentials to streamline the exploration of the nucleation space. This research seeks to enrich the understanding of structure-function relationships that control nucleation and electrocatalytic properties. The ideal applicant will have experience 1) applying computational methods to study electronic structure and reactivity of molecular systems with multiple transition metals, 2) coding in Python or similar language, and 3) scientific writing.
The postdoctoral researcher is expected to perform independent research, mentor junior group members, present scientific work at scientific meetings, and prepare scientific publications. Through this position, the postdoctoral researcher will gain skills in modeling complex electronic structure of molecular metal oxides, collaborate with both computational and experimental groups, and have access to opportunities for professional development.
This position is supported by Dr. Miro’s National Science Foundation CAREER award (CAREER: Understanding Structure-Function Relationships of Polyoxovanadate-Alkoxide Clusters from a Bottom-Up Perspective, CHE- 2145657). Dr. Miro’s computational laboratory has access to USD’s high-performance computational resources, the National Energy Research Science Computing Center (NERSC), and a variety of quantum chemical software packages.
Review of applications will begin November 17, 2022.
Required Qualifications
· PhD degree in Chemistry, Chemical Engineering, or closely related field
· A strong background in computational chemistry applied to molecular systems
· Proven publication track record
· Strong track record of scientific productivity as well as experience in managing several projects simultaneously
· Excellent oral and written communication skills
· Demonstrated ability to work independently as well as in collaboration with other research groups

To apply, submit resume, cover letter, and contact information for three professional references. All materials should be posted to The University of South Dakota online employment website at https://yourfuture.sdbor.edu.