Density functional theory of natural products and synthetic organic molecules
Dnr:
NAISS 2024/22-303
Type:
NAISS Small Compute
Principal Investigator:
Luke Robertson
Affiliation:
Uppsala universitet
Start Date:
2024-03-15
End Date:
2025-04-01
Primary Classification:
10405: Organic Chemistry
Webpage:
Allocation
- Klemming at PDC: 500 GiB
- Crex 1 at UPPMAX: 128 GiB
- Rackham at UPPMAX: 2 x 1000 core-h/month
- Dardel at PDC: 2 x 1000 core-h/month
Abstract
This project will be used to investigate the physico-chemical properties of organic molecules of natural origin by using time-dependent density functional theory (TDDFT). TDDFT calculations will be employed primarily to predict NMR spectra of natural products and to compare these to experimental data.