It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …

TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …

We have investigated the interactions between a 5-aminolevulinic acid (ALA) drug and ZnO
nanostructures including ZnO monolayers and ZnO nanotubes (ZnONTs) using density …

Bimetal atom catalysts (BACs) hold significant potential for various applications as a result of
the synergistic interaction between adjacent metal atoms. This interaction leads to improved …

Alloying provides a means by which to tune a metal catalyst's electronic structure and thus
tailor its performance; however, mean-field behaviour in metals imposes limits. To access …

Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize
key information about the partitioning of electrons among atoms in materials. The objective …

Supramolecular chemistry is “the chemistry of the intermolecular bond, covering the
structures and functions of the entities formed by association of two or more chemical …

Understanding chemical reactivity through the use of state-of-the-art computational
techniques enables chemists to both predict reactivity and rationally design novel reactions …

Modern quantum chemistry can make quantitative predictions on an immense array of
chemical systems. However, the interpretation of those predictions is often complicated by …

Elpasolite is the predominant quaternary crystal structure (AlNaK 2 F 6 prototype) reported in
the Inorganic Crystal Structure Database. We develop a machine learning model to …