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 ...

Noble gases have a reputation for being unreactive, inert elements, but more than 60 years ago Neil Bartlett demonstrated the first way to bond xenon. He created XePtF6, an orange-yellow solid.

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 ...

Matthew Addicoat receives funding from EPSRC and the Royal Society. The universe is flooded with billions of chemicals, each a tiny pinprick of potential. And we’ve only identified 1% of them.

In drug discovery, virtual screening is a fast and cost-effective way of narrowing down vast chemical libraries to identify the most promising hits, reducing synthesis and testing requirements while ...

“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 ...