Quantum calculations broaden the understanding of crystal catalysts
Tuesday, June 21, 2016 - 05:31
in Physics & Chemistry
Using numerical modelling, researchers from Russia, the US, and China have discovered previously unknown features of rutile TiO2, which is a promising photocatalyst. The calculations were performed at an MIPT laboratory on the supercomputer Rurik. A paper detailing the results has been published in the journal Physical Chemistry Chemical Physics.