Tag: B3LYP

A stable axially chiral radical cation of dithia-bridged hetero[4]helicene has been synthesized and analyzed using experimental and theoretical methods.

Tagged with: , , ,

In our recent study, we propose using machine learning (ML) to correct differences in properties calculated at two quantum chemical (QC) methods with different accuracy. In the Δ-ML approach ML model is trained on differences between some property calculated at …

Correcting Differences with Machine Learning Read More »

Tagged with: , , , , , ,

If you need really huge data set to test your methods, then our data set with 133,885 species is one of the best choices. You can download it in figshare.

Tagged with: , , , , ,