NCSI: Electronic Structure Determination of Copper Hyponitrites

Status	Completed
Mentor Name	S. Chantal E. Stieber
Mentor's XSEDE Affiliation	Research allocation, Campus Champion
Mentor Has Been in XSEDE Community	3-4 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 learner, will use density functional theory to propose electronic structures for a series of copper hyponitrites that have been crystallographically characterized.
Job Description	The student will learn to use the ORCA program and density functional theory to conduct geometry optimizations of crystallographically characterized copper hyponitrite complexes. Results of the calculations will be analyzed with Avogadro and Chimera to determine the oxidation states, electronic structure, and d-orbital splitting diagrams of the 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	Learner
Training Plan	The student will work through tutorials the PI has created to learn how to setup density functional theory geometry optimization calculations using the ORCA program and visualize results. When beginning, the student will meet with the PI several times per week to ensure proper training. Once the tutorials have been completed, the student will calculate electronic structures of copper hyponitrite complexes.
Student Prerequisites/Conditions/Qualifications
Duration	Summer
Start Date	06/03/2019
End Date	08/09/2019