Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …

In this Tutorial Review, we make the point that a true understanding of trends in reactivity (as
opposed to measuring or simply computing them) requires a causal reactivity model. To this …

Breaking down the calculated interaction energy between two or more fragments into well-
defined terms enables a physically meaningful understanding of chemical bonding. Energy …

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 …

Hydrogen bonding is an important interaction playing a key role in chemical, physical, and
biochemical processes. 1-4 One can mention numerous examples such as the role of …

The activation strain model is a powerful tool for understanding reactivity, or inertness, of
molecular species. This is done by relating the relative energy of a molecular complex along …

MP2/aug-cc-pVTZ calculations were carried out on complexes of ZH4, ZFH3 and ZF4 (Z= C,
Si and Ge) molecules with HCN, LiCN and Cl− species acting as Lewis bases through …

Every attempt to employ mathematical methods in the study of chemical questions must be
considered profoundly irrational and contrary to the spirit of chemistry. If mathematical …

This account takes to task papers that criticize the definition of a bond path as a criterion for
the bonding between the atoms it links by mistakenly identifying it with a chemical bond. It is …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …