It gives a perspective on the progress of AI tools in computational chemistry through the lens of his decade-long contributions put in the wider context of the trends in this rapidly expanding field.

Chemical bonding group from Xiamen University has developed a hybrid density functional valence bond (VB) method with multistate treatment, namely λ-DFVB(MS).

This tutorial shows how to calculate vibrational spectra (infrared spectra and power spectra) from molecular dynamics trajectories.

We are pleased to announce that we have released the XACS Jupyter Lab, which is now available on the XACS cloud computing.

AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra.