Jan Řezáč
(UOCHB AV ČR)
04/11/2024, 11:30
Users' talks
Keynote
Semiempirical quantum-mechanical (SQM) methods combine proper quantum-mechanical description of molecular systems with approximations that offer enormous increase of computational efficiency compared to more complex ab initio quantum mechanical or DFT methods. In the past decade, we have worked on improving the description of non-covalent interactions in SQM methods, and our PM6-D3H4X method...
