Break
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Separations Division
Advances in Bioseparations
Wednesday, November 8, 2023 - 4:06pm to 4:24pm
Two new applications will be presented on this poster for the drug design community. The QFDFT application is a new, accurate and extremely efficient DFT program for high throughput and accurate ab-initio DFT calculations using modern dispersion corrections. The second QFConfSearchDFT application provides robust search in conformational space followed by QM semi-empirical geometry optimizations and very accurate ab-initio DFT energy calculations in order to establish accurate rankings and strain energies.