Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …

The theoretical description of charge distribution, and related properties, such as chemical
reactivity descriptors of chemical compounds, has greatly benefited from the development of …

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 …

CONCLUSIONS We may state that DFT based concepts and techniques are of ever
increasing importance in the study of electronic structure and charge distributions of …

The electrostatic potential around a molecule is often used to describe reactions, binding,
and catalysis mechanisms or to serve as a descriptor in structure− activity relationships and …

This chapter briefly introduces the geometrical continuous symmetry measures (CSMs) for
the sake of completeness but center the attention in the application of CSMs to quantum …

Building on the ideas of a previous paper [part 1, J. Phys. Chem. A 1999, 103, 2883] we
present a new molecular similarity method based on the topology of the electron density …

The central role of the shape function σ (r_) from the density functional theory (DFT), the ratio
of the electron density ρ (r_) and the number of electrons N of the system (density per …

The authors introduce the concept of Molecular Quantum Similarity, developed in their
laboratory, in a didactic form. The basis of the concept combines quantum theoretical …

Based on the additive fuzzy electron density fragmentation principle introduced earlier within
the ab initio Harttee-Fock quantum chemical computational framework, two new methods …