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Computation and theory news

Researchers have built and trained machine learning algorithms that can accurately predict defect behavior in intermetallic compounds.

Unexpectedly, scientists have discovered that electrons in metallic vanadium dioxide can conduct electricity without conducting heat.

Using a Titan supercomputer, scientists have identified Lewis-acidic polymers as promising solid electrolytes in lithium-ion batteries.

Physicists have mapped the coordinates of more than 23,000 individual atoms in an iron-platinum nanoparticle to reveal the material's defects.

A new computational design strategy can pinpoint optimal materials for coating the cathode in lithium-ion batteries to protect it from degradation.

Using symmetry and topology, scientists have described a new class of metals with exotic electronic properties.

A general framework for designing reconfigurable metamaterials can be applied to everything from meter-scale architectures to nano-scale systems.

Biomimicry of the beetle helps material design.

Porous 3D form of graphene produced using heat and pressure

Structural defects and jagged surfaces of nanoparticles shown to be key to catalysis.

New theory of coffee-ring effect could keep solar panels clean, improve DNA sequencing.

A new computational model can calculate how metallic glasses morph over time when they are put under mechanical stress.

In some water-splitting catalysts, oxygen comes from within the catalyst material itself, as well as from the surrounding water molecules.

Placing cones that act as nano-chimneys between graphene and carbon nanotubes could enhance heat dissipation from nano-electronics.

Compressing and fusing flakes of graphene can produce a porous, lightweight 3D material with a strength 10 times that of steel.

Defects in cement that catch layers of the material as they move past each other can produce concrete that is tougher and stronger.

Submissions for the 8th annual Reaxys PhD Prize are now open.

Firing highly-charged xenon ions at graphene has revealed that the electrons in this material are highly mobile, generating a very high current density.

Scientists have used tiny diamonds known as use diamondoids to assemble atoms into the thinnest possible electrical wires, just three atoms wide.

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