The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

Chemists have been fascinated for a long time with electron delocalization in covalently
linked molecules, and especially with the prototypical phenomenon of aromaticity. Even …

The electron density and the electrostatic potential are fundamentally related to the
molecular hamiltonian, and hence are the ultimate source of all properties in the ground …

Water solubility of ionic liquids (ILs) allows their dispersion into aquatic systems and raises
concerns on their pollutant potential. Again, lipophilicity can contribute to the toxicity of ILs …

Chapter 2 is a tutorial that focuses on molecular quantum similarity measures (MQSM). The
authors describe why similarity (and dissimilarity) measures are important and useful …

The quantum chemical topology method has been used to analyze the energetic profiles in
the X–+ CH3X→ XCH3+ X–SN2 reactions, with X= F, Cl, Br, and I. The evolution of the …

The development of combretastatin as an antimitotic agent has led to an enormous effort to
design other tubulin-targeting agents. The intriguing discovery that combretastatin A-4 …

The current availability of cheap computer power enables the construction of QSARs from
modern ab initio quantum chemical data. Multivariate models for three classes of …

Given the importance of ionization constant (pKa) of phenols in explaining the mechanism of
their toxicity, it is of interest to develop theoretical models for the prediction of pKa values of …

Knowing the p K a of a compound gives insight into many properties relevant to many
industries, in particular the pharmaceutical industry during drug development processes. In …