Recent advances in experimental and computational methods are increasing the quantity
and complexity of generated data. This massive amount of raw data needs to be stored and …

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 …

Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have
become a powerful tool for the semiquantitative study of organic reactivity. A large number of …

Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based
on the electron density distribution n (r), instead of the many-electron wave function Ψ (r 1, r …

The chemical bond is always considered from different points of view, depending or on the
chemical and physical aspects to be examined. In both cases, description of the chemical …

The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …

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

A variety of atomic and molecular properties can be expressed in terms of the electrostatic
potential. These include energies, covalent and anionic radii, electronegativities (chemical …

The density functional theory (DFT) foundations date from the 1920s with the work of
Thomas and Fermi, but it was after the work of Hohenberg, Kohn, and Sham in the 1960s …