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Computation and theory news, December 2021

Researchers have developed a simulator that can both predict solar cell efficiency and provide information about what changes will improve it.

Low temperature milling makes hBN active

Hexagonal boron nitride (hBN) can be made ‘active’ by ball milling at extremely low temperatures

A combination of quantum mechanics and machine learning can accurately predict the reduction temperature of metal oxides to their base metals.

Sunlight can contract the space between atomic layers in 2D perovskites, improving the material’s photovoltaic efficiency by up to 18%.

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A novel platinum-gold alloy, 100 times more durable than high-strength steel, is believed to be the most wear-resistant metal in the world.