Following the pioneering investigations of Bader on the topology of molecular electron
density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) …

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 …

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 …

Following the history of organic chemistry, studies on relations between chemical (and later
physicochemical) properties and the structure of chemical species in question are the heart …

We sketch the basic principles of natural bond orbital (NBO) theory, including critical
discussion of its relationship to alternative bonding concepts and selected illustrations of its …

Thienoacenes consist of fused thiophene rings in a ladder‐type molecular structure and
have been intensively studied as potential organic semiconductors for organic field‐effect …

In 1972 Erich Clar formulated his aromatic π-sextet rule that allows discussing qualitatively
the aromatic character of benzenoid species. Now, 40 years later, Clar's aromatic π-sextet …

Herein, we provide an account of the activation strain model of chemical reactivity and its
recent applications. In this model, the potential energy surface ΔE (ζ) along the reaction …

Modern research on medical experiments confirms that the physicochemical characteristics
of chemical compounds have a strong connection with their molecular structure. In this line …

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 …