Benzene is the emblematic example of an aromatic molecule, and the problem of its
structure has given rise to a chemical serial story running over several decades. The …

Much interest has been evinced on the properties of weakly bound van der Waals
complexes of π-systems because of their utility in diverse fields (Figure 1). 1-14 Theoretical …

We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …

We propose an efficient, accurate method to integrate the basins of attraction of a smooth
function defined on a general discrete grid and apply it to the Bader charge partitioning for …

1.1 What Is AIM?±The theory of``Atoms in Molecules''(AIM) is an interpretative theory which
aims to recover chemical insight from modern highresolution electron densities. 1 These …

EDMA is a computer program for topological analysis of discrete electron densities
according to Bader's theory of atoms in molecules. It locates critical points of the electron …

The algorithms used to generate three-dimensional grids of the electron localization function
ELF, to assign the data points to basins and to perform the integration of the one-electron …

In the last few years, the quantum theory of atoms in molecules has become the paradigm
for interpreting theoretical and experimental electron density distributions. Within this …

This contribution explains how the topological methods of analysis of the electron density
and related functions such as the electron localization function (ELF) and the electron …

A series of monomeric arylpalladium (II) complexes LPd (Ph) X (L= 1-AdP t Bu2, P t Bu3, or
Ph5FcP t Bu2 (Q-phos); X= Br, I, OTf) containing a single phosphine ligand have been …