NCSI: Electronic Structure Determination of Copper Hyponitrites

Status	Completed
Mentor Name	S. Chantal E. Stieber
Mentor's XSEDE Affiliation	Campus Champion, Research Allocation
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Electronic Structure Determination of Copper Hyponitrites
Summary	Copper hyponitrites are proposed as intermediates in NO reduction, however mechanisms are not well understood. This apprentice, will use density functional theory to propose electronic structures for a series of copper hyponitrites that have been crystallographically characterized.
Job Description	As a trainee, the student learned to use the ORCA program and density functional theory to conduct geometry optimizations of crystallographically characterized copper hyponitrite complexes and to calculate X-ray emission spectra. Results of the calculations were analyzed with Avogadro and Chimera to determine spectral contributions to observed spectra. The student also expanded the work to include calculations of Ni-NO complexes for a publication that is currently being written. In the coming semester, the student will work as an apprentice to continue to analyze the electronic structures of these complexes and correlate computations with experimental data. Proposed hyponitrite complexes and intermediates that have not been crystallographically characterized but have other experimental support, will be probed. These pose increased computational difficulty over the complexes previously studied and will add to the significance of the work. Results of this work will have impact in understanding small molecule activation at biologically relevant copper centers.
Computational Resources	The comet cluster at SDSC will be used to conduct calculations, which already has ORCA installed.
Contribution to Community
Position Type	Apprentice
Training Plan	In the previous summer, the student gained fluency in conducting calculations with the ORCA program and has become relatively independent. This semester, the student will meet with the PI on a weekly basis to learn electronic structure analysis using the computational results. The PI will also train the student in correlating experimental spectra with computational work.
Student Prerequisites/Conditions/Qualifications	Fluency in using ORCA program to conduct geometry optimizations and XES calculations.
Duration	Semester
Start Date	09/01/2019
End Date	12/08/2019