We have developed artificial intelligence-enhanced quantum mechanical method 1 (AIQM1), which can be used out of …
Artificial intelligence makes accurate quantum chemical simulations more affordable Read more →
We have introduced two new NDDO-based semiempirical quantum-chemical methods ODM2 and ODM3, which are more consistent …
We comprehensively analyzed the validity of the NDDO (neglect of diatomic differential overlap) approximation, which forms …
OMx methods have once again been shown to give as accurate results as DFT methods, but …
OMx Methods Score Well in Set from SAMPL5 Challenge Read more →
What is the best semiempirical method to use for your system? Find out in the most …
Details about theory and implementation of up-to-now most advanced semiempirical quantum-chemical methods are published.