Machine learning (ML) techniques applied to chemical reactions have a long history. The
present contribution discusses applications ranging from small molecule reaction dynamics …

Artificial Neural Networks (NN) are already heavily involved in methods and applications for
frequent tasks in the field of computational chemistry such as representation of potential …

We have carried out fully close-coupled three dimensional quantum mechanical wave
packet dynamical calculations for the reaction He+ H 2+→ HeH++ H on the ground …

The structure and dynamics of a molecular system is governed by its potential energy
surface (PES), representing the total energy as a function of the nuclear coordinates …

Feshbach resonances are fundamental to interparticle interactions and become particularly
important in cold collisions with atoms, ions, and molecules. In this work, we present the …

Rotational action spectroscopy is an experimental method in which rotational spectra of
molecules, typically in the microwave to sub-mm-wave domain of the electromagnetic …

Constructing accurate, high-dimensional molecular potential energy surfaces (PESs) for
polyatomic molecules is challenging. Reproducing kernel Hilbert space (RKHS) …

First-principles based beyond Born–Oppenheimer theory has been employed to construct
multistate global Potential-Energy Surfaces (PESs) for the HeH2+ system by explicitly …

Accurate potential energy surfaces (PESs) have been determined for the 3A′ and 3A′′
states of N2O using electronic structure calculations at the multireference configuration …

Full-dimensional potential energy surfaces (PESs) based on machine learning (ML)
techniques provide a means for accurate and efficient molecular simulations in the gas and …