Computation and theory journal articles, Volume 15, Issue 10 (October 2012)

AI model helps understand defects in polycrystalline materials

A 3D model created by AI helped researchers to understand the formation of dislocations in complex polycrystalline materials.

Heterogeneous electrocatalysts design for nitrogen reduction reaction under ambient conditions

New study reveals key role of hydrogen bonding in perovskite solar cells

Using various analytical techniques, researchers have established how hydrogen bonding plays a key role in the performance of perovskite solar cells.

Singlet oxygen evolution from layered transition metal oxide cathode materials and its implications for lithium-ion batteries

Titanic advance in semiconducting materials

Scientists have synthesized a novel form of titanium nitride, called titanic nitride, which has promising mechanical and optoelectronic properties.