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 …

Molecular mutagens and carcinogens are structures which carry chemical and electronic
properties that disturb and interact with the genomic machinery. Principally, a rule of thumb …

By analyzing structural and electronic properties of more than a hundred predicted hydrogen-
based superconductors, we determine that the capacity of creating an electronic bonding …

Aromaticity is a central chemical concept widely used in modern chemistry for the
interpretation of molecular structure, stability, reactivity, and magnetic properties of many …

The complexes [RhX (COD)] 2 (X= Cl, Br; COD= 1, 5-cyclooctadiene) form cocrystals with σ-
hole iodine donors. X-ray diffraction studies and extensive theoretical considerations …

Aromaticity of borazine, which has been subject of controversial discussions, is addressed.
Beside a short review on aromaticity of borazine we report a detailed analysis of two …

A good correlation was obtained between the electronic properties of Cu-doped anatase
TiO2 by virtue of both physical chemistry characterization and theoretical calculations. Pure …

An understanding of the structural features and bonding of a particular material, and the
properties these features impart on its physical characteristics, is essential in the search for …

Chagas disease is a neglected tropical disease caused by the protozoan parasite
Trypanosoma cruzi, with approximately 6–7 million people infected worldwide, becoming a …

In this work, motivated by a recent experimental report, we theoretically investigate the
electronic properties, optical properties, and thermoelectric characteristics of bilayer (BL) …