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 …

In this work we briefly review the use of the function L (r), which is defined as minus the
Laplacian of the electron density,∇ 2ρ, in the context of the theory of 'atoms in molecules' …

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 …

A new type of hydrogen bond, called a dihydrogen bond, has recently been introduced. In
this bond a hydrogen is donated to another (hydridic) hydrogen. We apply a set of criteria …

Eighty years have elapsed since Lewis introduced the concept of an electron pair into
chemistry where it has continued to play a dominant rôle to this day. The pairing of electrons …

The operating manual for a structured FORTAN 77 program called MORPHY is presented.
This code performs an automated topological analysis of a molecular electron density and …

The old coordinate driving procedure to find transition structures in chemical systems is
revisited. The well‐known gradient criterion,∇ E (x)= 0, which defines the stationary points …

We propose a new similarity measure operating in an abstract space spanned by properties
evaluated at bond critical points defined by the theory of Atoms in Molecules. Consequently …

The atoms in molecules (AIM) theory may be used to derive atomic charges, atomic volumes
and molecular dipole moments from the charge density. The theory is applied to theoretical …

Several conformations of CH3TiCl2+, C2H5TiCl2+ and C3H7TiCl2+ were selected for a
case study on agostic bonds. Ab initio wavefunctions have been generated at Hartree–Fock …