XACS

AIQM methods, particularly, newly introduced AIQM2, can provide IR spectra with accuracy close to DFT and the speed close to a semi-empirical GFN2-xTB method.

In our work published in Advanced Science, we show that the ensembles of the existing functionals are by construction more accurate than any individual functional.

Here, we propose the all-in-one (AIO) ANI model, which is able to handle an arbitrary number of QC levels.

Recently, we published a paper in JOC about the surprising dynamics phenomena in the Diels–Alder reaction of fullerene C60.