Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

For many decades, the method to obtain atomic-level descriptions of chemical compounds and materials—be it a drug, a catalyst ...

Researchers have developed a platform that uses artificial neural networks to translate chemical structural formulae into machine-readable form. With this platform, they have created a tool with which ...

For the detection of structural and functional features across different scales, the sensing distances of MOF atoms are defined. The geometric lengths of these sensing distances correspond to the ...

The distribution of outermost shell electrons, known as valence electrons, of organic molecules was observed for the first time. As the interactions between atoms are governed by the valence electrons ...

Macrolides are an important class of antibiotics that includes drugs such as azithromycin and erythromycin, which are widely ...