Calculations for Ni catalyzed cycle for the Lundberg lab
Dnr:
NAISS 2024/22-1082
Type:
NAISS Small Compute
Principal Investigator:
Julius Kuzmin
Affiliation:
Kungliga Tekniska högskolan
Start Date:
2024-08-20
End Date:
2025-09-01
Primary Classification:
10405: Organic Chemistry
Webpage:
Allocation
- Centre Storage at NSC: 500 GiB
- Tetralith at NSC: 10 x 1000 core-h/month
Abstract
We have a Ni catalyzed system where we are unsure of the mechansim thus we want to deploy DFT to calculate the various energies to see if we can get insight into the catalyzed reaction. This has to be done for a manuscript which will be included into my final PhD. Furthermore calculations of various small molecules has to be done.