With advances in ab initio theory, it is now possible to calculate electronic energies within
chemical (< 1 kcal/mol) accuracy. However, it is still challenging to represent faithfully a …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

The pgopher program is a general purpose program for simulating and fitting molecular
spectra, particularly the rotational structure. The current version can handle linear …

We report the detection, for the first time in space, of a new non-functionalised hydrocarbon
cycle in the direction of TMC-1: oC 6 H 4 (ortho-benzyne). We derive a column density for …

In this Perspective, we review recent advances in constructing high-fidelity potential energy
surfaces (PESs) from discrete ab initio points, using machine learning tools. Such PESs …

The nature of the intermolecular forces between water molecules is the same in small
hydrogen-bonded clusters as in the bulk. The rotational spectra of the clusters therefore give …

This overview of energy landscapes will focus on some rigorous properties of potential
energy surfaces (PES's), especially the symmetry properties of steepest-descent paths, and …

A common phenomenon resulting from the interaction of atoms is the formation of
molecules, under certain conditions. This well-known type of interaction is termed covalent …

Under certain conditions the interaction of atoms leads to formation of molecules. This type
of interaction is relatively strong, with maximum of attraction between specific pairs of atoms …

The basic properties of the polynomials pn (x) that satisfy the orthogonality relations (2.0.
1)\int_a^ b p_n (x) p_m (x) ρ (x) dx= 0\quad (m ≠ n) hold also for the polynomials that satisfy …