The construction of high-dimensional global potential energy surfaces (PESs) from ab initio
data has been a major challenge for decades. Advances in computer hardware, electronic …

The bimolecular hydrogen abstraction reactions of methane with atoms have become
benchmark systems to test and extend our knowledge of polyatomic chemical reactivity. We …

Since there is no exact solution for problems in physics and chemistry, extrapolation
methods may assume a key role in quantitative quantum chemistry. Two topics where it …

Hydropower plants are generally recognized as a climate-friendly approach to meeting
growing energy demand, whereas the greenhouse gases from reservoirs and their …

The transformation of multi-dimensional potential energy surfaces (PESs) from a grid-based
multimode representation to an analytical one is a standard procedure in quantum chemical …

A method is presented, which allows for the rigorous use of symmetry within the construction
of multidimensional potential energy surfaces (PESs). This approach is based on a crude …

A general program to fit global potential energy surfaces of ABC, AB 2, and A 3 triatomic
molecules to ab initio points is reported. It is based on the Combined-Hyperbolic-Inverse …

Starting from a model study of the collinear (H, H2) exchange reaction in 1959, the time-
dependent quantum mechanical wave packet (TDQMWP) method has come a long way in …

We test the accuracy of various standard, explicitly correlated F12, and composite ab initio
methods with different correlation consistent basis sets for high-dimensional potential …

Fitting potential energy surfaces to analytic forms is an important first step for efficient
molecular dynamics simulations. Here, we present an improved version of the local …