Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

The computer simulation of condensed systems is a challenging task. While electronic
structure methods like density-functional theory (DFT) usually provide a good compromise …

About half a century after its little-known beginnings, the quantum topological approach
called QTAIM has grown into a widespread, but still not mainstream, methodology of …

Representation of multidimensional global potential energy surfaces suitable for spectral
and dynamical calculations from high-level ab initio calculations remains a challenge. Here …

In this frank and thought-provoking account, quantum chemical topology (QCT) is explained
to the novice, leading up highlights of QCT's most recent findings and views. The difference …

Machine learning (ML) is increasingly used in chemical physics and materials science. One
major area of thrust is machine learning of properties of molecules and solid materials from …

We are at the dawn of molecular simulations being carried out, literally, by atoms endowed
by knowledge of how to behave quantum mechanically in the vicinity of other atoms …

Context Just how much effort and detail should we invest in analyzing interactions of the
order of 5 kcal mol− 1? This comment attempts to provide a conciliatory overview of what is …

A procedure is proposed to produce intermolecular potential energy surfaces from limited
data. The procedure involves generation of geometrical configurations using a Latin …

Prediction of thermophysical properties from molecular principles requires accurate potential
energy surfaces (PES). We present a widely-applicable method to produce first-principles …