This review addresses concepts, approaches, tools, and outcomes of multiscale modeling
used to design and optimize the current and next generation rechargeable battery cells …

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 …

Fluorescence exclusively occurs from the lowest excited state of a given multiplicity
according to Kasha's rule. However, this rule is not obeyed by a handful of anti-Kasha …

Aromaticity cannot be measured directly by any physical or chemical experiment because it
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …

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

Few concepts are as frequently used as aromaticity in the current chemical literature. 1 This
may be quantified by ca. 300 000 papers dealing with the aromatic properties of chemical …

A method of description of the chemical bonding combining the compactness and intuitive
simplicity of Lewis theory with the flexibility and generality of canonical molecular orbital …

Recently, Baird (anti) aromaticity has been referred to as a description of excited-state (anti)
aromaticity. With the term of Baird's rule, recent studies have intensively verified that the …

Benzene is the emblematic example of an aromatic molecule, and the problem of its
structure has given rise to a chemical serial story running over several decades. The …

Understanding the antioxidant activity of flavonoids is important to investigate their biological
activities as well as to design novel molecules with low toxicity and high activity. Aromaticity …