A new implementation of a time dependent density functional theory approach in conjunction with double hybrid functionals is presented together with benchmarks on through space charge-transfer excita...

Before it's observed, an electron is a hot mess of possibility. Just like the metaphorical Schrödinger's cat, it's only once we lift the lid from its metaphorical box and take a good, close look that an electron settles on a clear position around

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.

Store photos and docs online. Access them from any PC, Mac or phone. Create and work together on Word, Excel or PowerPoint documents.

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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