NMR spectra and mechanistic study of a Au(III) catalyst
||NMR spectra and mechanistic study of a Au(III) catalyst|
||SNIC Small Compute|
||Stefano Battaglia <firstname.lastname@example.org>|
||2020-03-27 – 2021-01-01|
The main purpose of this project is to run DFT calculations using gaussian 16 for a collaboration with experimental groups in Uppsala and abroad (Norway).
These will be mainly simulation of NMR spectra, and a mechanistic study for a Au(III) catalyst.
Furthermore, given my involvement in the development of methodologies in the open source software OpenMolcas, I will also occasionally run calculations with OpenMolcas (which will be compiled in my home).
Typical wall times for single calculations are up to a day or two, depending on the molecular structure and input parameters. Usually using either an entire node, sometime less, if the molecules is especially small.