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

Understanding the biological activity of compounds and their structure‐activity relationships (SAR) is fundamental to the advancement of medicinal chemistry and numerous applied fields. By ...

“Reactive Noble-Gas Compounds Explored by 3D Electron Diffraction: XeF 2 −MnF 4 Adducts and a Facile Sample Handling Procedure” Since Bartlett’s discovery, which is commemorated with an International ...

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 ...

It uses a system called simplified molecular-input line-entry system (SMILES). This translates chemical 3D structures into ...

The researchers found that the structure of the [N₆]⁴⁻ hexazine ring conforms to the rule for aromaticity of chemical compounds named after physical chemist Erich Hückel: the ring is cyclic, planar ...

Chemists at UCLA are showing that some of organic chemistry’s most famous “rules” aren’t as unbreakable as once thought. By ...

The universe is awash in billions of possible chemicals. But even with a bevy of high-tech instruments, scientists have determined the chemical structures of just a small fraction of those compounds, ...

Sajish Mathew receives funding from NIH COBRE grant (P20GM109091). The effects a drug or chemical compound have on the body depend on how its atoms are arranged in space. Some compounds have a dark ...