NCSI: Computational Determination of Electronic Structures and Spectroscopic Properties of N-heterocyclic Carbene Nickel Nitrosyl Complexes

Status	Completed
Mentor Name	S. Chantal E. Stieber
Mentor's XSEDE Affiliation	Research Allocation, Education Allocation, Campus Champion
Mentor Has Been in XSEDE Community	4-5 years
Project Title	Computational Determination of Electronic Structures and Spectroscopic Properties of N-heterocyclic Carbene Nickel Nitrosyl Complexes
Summary	The intern will conduct quantum mechanical calculations of nickel complexes with bidentate N-heterocyclic carbene and nitrosyl ligands. These complexes are synthesized in the PI's lab and this computational work will investigate electronic structures and mechanisms related to reduction of NO. This will complement experimental work in the area NO reduction for applications in sustainable chemistry.
Job Description	The intern will complete geometry optimization calculations of proposed nickel nitrosyl complexes that span a range of charges and oxidation states. For each optimized structure, the student will determine the electronic structure and oxidation state of the metal and NO ligand. EPR and IR spectra will be calculated to be compared to experimental data from the research laboratory. The calculations will be conducted with the ORCA program, which is a free software for computational chemistry that the PI has installed on the Comet cluster. They will write up their results in a final report with the intent of eventual publication and present their findings at the SACNAS conference in Fall.
Computational Resources	The student will use the Comet cluster with Oasis storage to conduct quantum mechanical calculations that necessitate the use of parallel processing. The program (ORCA) the student will use is already installed on the cluster and has been actively used by the PI, the research group, and the educational allocations. For the complexes of interest, typically one node is sufficient, however up to 24 processors greatly improve the speed.
Contribution to Community	This project enables an application of the XSEDE resources to broader projects in chemistry and pharmaceutical applications. The project takes place at a Hispanic-Serving Institution, so this facilitates broader participation for all students in STEM and the XSEDE community. Past students who have been involved in the EMPOWER program have been vocal advocates on campus for XSEDE and the EMPOWER program, enabling more students to join the community.
Position Type	Intern
Training Plan	The student will already be trained since they have been employed as an apprentice and intern already. The student should have familiarity with searching the chemical literature and will meet with the PI on a regular basis to set goals and discuss any challenges. The student will be working remotely from home (due to COVID restrictions) and will need a computer and wifi/Zoom access, but all software for computations and data analysis are free. The student will be expected to write brief weekly updates with progress and questions, with a final research report at the end of the semester.
Student Prerequisites/Conditions/Qualifications	Familiarity with Orca program
Duration	Semester
Start Date	08/19/2021
End Date	12/03/2021