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 …

Abstract Metal-organic frameworks (MOFs), a functional material with a large specific surface
area and high porosity have attracted increasing attention for their great potential in various …

Dynamics of bimolecular reactions in the gas phase are of foundational importance in
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …

A cornerstone of materials physics is the principle that all properties of crystalline systems
are fundamentally determined based on the underlying potential energy surface (PES) …

The potential energy surface (PES) of a molecular system constitutes a cornerstone for
nearly every theoretical study of spectroscopy and dynamics. We present here AUTOSURF …

Much attention has been paid to the dynamics of both activated gas-phase bimolecular
reactions, which feature monotonically increasing integral cross sections and Arrhenius …

The concept of a potential energy surface (PES) is one of the most important concepts in
modern chemistry. A PES represents the relationship between the chemical system's energy …

A proper description of the collisional perturbation of the shapes of molecular resonances is
important for remote spectroscopic studies of the terrestrial atmosphere. Of particular …

A physics-based machine learning model called MLRNet has been developed to construct
the high-accuracy two-body intermolecular potential energy surface (IPES). The outputs of …

We demonstrate that a Δ-density functional theory (Δ-DFT) approach based on atom-
centered potentials (ACPs) represents a computationally inexpensive and accurate method …