Modeling structure and properties of transition metal complexes

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Project Description

This project is focused on the characterization of transition metal based catalysts using quantum mechanics approaches. The applicant will have to correlate the experimental behavior of families of catalysts based on a transition metal to the structure of the ligand coordinated to the metal using molecular descriptors.​​​
Program - Chemical Science
Division - Physical Sciences and Engineering
Center Affiliation - KAUST Catalysis Center
Field of Study - ​Computational chemistry; catalysis.

About the
Researcher

Luigi Cavallo

Professor, Chemical Science

Luigi Cavallo
Professor Cavallo focuses his research on the application and development of computational techniques to advance catalysis.

Desired Project Deliverables

​A scientific report summarizing the results of the research​