Computational spectroscopy and crystal structures

A couple of News stories in the latest issue of Nature by Katherine Sanderson on the use of computations for (a) crystal structure

At present, chemists use X-ray crystallography to determine how atoms are arranged in a molecule and how molecules pack into a crystal. It is a time-consuming method that has remained practically unchanged for almost a century, and it means that experimentalists need to produce a high-quality crystal. …

The problem has been attacked head-on by the Cambridge Crystallographic Data Centre (CCDC) in Britain. Every three years since 1999, the centre has set a challenge for software developers to predict the structure of four molecules, the structure of which was known only to the CCDC. But nobody had been able to predict the correct structures of all four molecules.

This year saw a breakthrough. A team consisting of Frank Leusen and John Kendrick of the University of Bradford, UK, and Marcus Neumann of Avant-garde Materials Simulation in Saint-Germain-en-Laye, France, correctly predicted the structure of all four molecules.

and (b) spectroscopic studies

Theoretical spectroscopy simulates how electrons in molecules behave and can predict what the molecule’s spectra will look like. …

… European Theoretical Spectroscopy Facility (ETSF), a network created earlier this year. The network can investigate anything from how the structure of a protein affects its properties to the likely properties of a new material. Established mainly as a service for academic collaboration, its sponsors hope that it will evolve into a service for sale to industry.

Sounds cool!

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