Speaker
Mr
Daniel Jansen van Vuuren
(North-West University)
HPC content
The work that will be presented was done using the DMol3 code as implemented in BIOVIA's Materials Studio (2016 version) computational chemistry software package. Most of the calculations were done using the CHPC's Lengau cluster, to which calculations were submitted in such a way that 24 to 72 cores were used per calculation.
Primary author
Mr
Daniel Jansen van Vuuren
(North-West University)
Co-authors
Dr
Cornie van Sittert
(North-West University)
Mr
Derik van der Westhuizen
(North-West University)
Prof.
Henning Krieg
(North-West University)
