NCSI: Continuation of 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	Continuation of Electronic Structure Determination of Copper Hyponitrites
Summary	Copper hyponitrites are proposed as intermediates in NO reduction, however mechanisms are not well understood. This intern will use density functional theory to calculate X-ray absorption spectra 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. As an apprentice, the student continued to analyze the electronic structures of these complexes and correlated computations with experimental data. Proposed hyponitrite complexes and intermediates that have not been crystallographically characterized but have other experimental support, were probed. These poses increased computational difficulty over the complexes previously studied. As an intern, the student will now learn time-dependent density functional theory (TDDFT) to calculate X-ray absorption spectra of the copper hyponitrites and correlate the calculated spectra with experimental XAS data. The combination of the three aspects studied (XES, electronic structure, and XAS) will complete the computational characterization of these sets of complexes. 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	Intern
Training Plan	In the previous summer and fall, the student gained fluency in conducting calculations with the ORCA program and has become relatively independent in electronic structure calculations and XES calculations. The PI will also trained the student in correlating experimental spectra with computational work. This semester, the student will continue work in the areas they are now fluent in, and also learn more complicated TDDFT calculations with the assistance of the PI
Student Prerequisites/Conditions/Qualifications	Fluency in using ORCA program to conduct geometry optimizations and XES calculations.
Duration	Semester
Start Date	01/21/2020
End Date	05/08/2020