One of the fundamental mysteries of chemistry has been solved by a collaboration between Exciton Science, UNSW and CSIRO – and the result may have implications for future designs of solar cells, organic ...

NWChem: Open Source High-Performance Computational Chemistry - nwchemgit/nwchem

A team of engineers in Australia has cracked a problem that has stood for more than half a century.

Today, when new drugs are designed with the help of supercomputers, and electronic devices operate on a nanoscale, it is very important for scientists to understand how neighboring molecules behave towards each other. For this purpose, they need to know the…

You know how you leave space in a water bottle before you pop it in the freezer—to accommodate the fact that water expands as it freezes? Most metal parts in airplanes face the more common opposite ...

Quantum chemical calculations drive program that quickly and easily builds up plausible ensembles of molecular conformers

Bonds discovered in metallacycles are unique to the 5f elements

Artificial enzymes promise to not only help us understand the complex functioning of enzymes, but will create a new generation of biosystems for sustainable chemistry practices.

Computational chemists have created a novel, synthetic, three-stranded molecule that functions just like a natural metalloenzyme, or an enzyme that contains metal ions.

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The process of crystallization, in which atoms or molecules line up in orderly arrays like soldiers in formation, is the basis for many of the materials that define modern life, including the silicon ...

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Raw NMR data takes 60 seconds, rather than eight hours, to go from spectrometer to structure

New tool could help scientists to control the properties of target molecules by simply switching the reaction while using the same starting materials

Phosphorus manages to stabilise an ultra-strained tetrahedrane's banana bonds

Researchers pushing the limits of magnets as a means to create faster electronics published their proof of concept findings today, April 10, in the journal Science. The University of Central Florida is ...

Experiment and theory combo gives benchmark for predicting non-covalent complexes