The halogen bond occurs when there is evidence of a net attractive interaction between an
electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic …

The molecular electrostatic potential (MESP) V (r) data derived from a reliable quantum
chemical method has been widely used for the interpretation and prediction of various …

We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …

The exact density functional for the ground-state energy is strictly self-interaction-free (ie,
orbitals demonstrably do not self-interact), but many approximations to it, including the local …

A local density functional theory of the ground electronic states of atoms and molecules is
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …

The electrostatic potential V (r) that is created by a system of nuclei and electrons is
formulated directly from Coulomb's law and is a physical observable, which can be …

Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

In the field of noncovalent interactions a new paradigm has recently become popular. It
stems from the analysis of molecular electrostatic potentials and introduces a label, which …

Halogen bonding (XB) is a type of noncovalent interaction between a halogen atom X in one
molecule and a negative site in another. X can be chlorine, bromine or iodine. The strength …

The σ-hole and π-hole are the regions with positive surface electrostatic potential on the
molecule entity; the former specifically refers to the positive region of a molecular entity …