Prof. Pavlo O. Dral will present the ongoing journey towards making excited-state simulations more accessible with the help of AI/ML.

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.

In this tutorial we show how to optimize and check the nature of the transition state (TS) geometry with MLatom.