| Affiliations: | |
| Project Leader: | Lars Erik Andreas Ehnbom lehnbom@tamu.edu Chemistry |
| Faculty Mentor: | John A. Gladysz, Ph.D.; Michael B. Hall, Ph.D.; Lisa M. Pérez, Ph.D. |
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Meeting Times:
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Tuesday 1PM |
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Team Size:
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3 (Team Full) |
| Open Spots: | 0 |
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Special Opportunities:
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Can earn research credit (1-3 credits), co-authorship on publications, obtain knowledge and practice using quantum chemical software (Gaussian09), submitting jobs using supercomputers, as well as data analysis (e.g. KaleidaGraph™ for graph plotting, Mercury™, Avogadro™, and AGUI™ for visualizations). Preparation of posters and scientific presentations. Receive letters of recommendation for work or graduate school. |
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Team Needs:
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Participants must be accountable and self-motivated with a strong work ethic. Be dedicated, highly motivated, hard working, and enthusiastic! Computing skills are not a requirement. |
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Description:
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You can choose to work with any of the two topics below. The work-methodology for them are the same. Topic 1: Experiments by Alfred Werner in the late 19th century on cobalt coordination compounds paved the road for modern coordination theory and stereochemistry. We followed in the footprints of Werner and now use related cobalt-containing complexes for catalysis. However, we do not fully understand how these catalysts function and this project use computational tools to study the properties and energies of Werner complex and their isomers. Topic 2: Gyroscopes have numerous technological applications, but until the work in the Gladysz group, no molecules that mimic the symmetry, connectivity, and rotational abilities of common toy gyroscopes were known. In a computational tour-de-force, we study entire families of complexes called molecular gyroscopes that have a static outer cage part and an inner part featuring a transition metal bearing ligands that may rotate. These components are systematically varied in this study and different properties are probed using computational tools.
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