Beijing Computational Science Research Center

An evidence review of face masks against COVID-19

The science around the use of masks by the public to impede COVID-19 transmission is advancing rapidly. In this narrative review, we develop an analytical framework to examine m...

Rational molecular passivation for high-performance perovskite light-emitting diodes

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implement...

qvasp: A flexible toolkit for VASP users in materials simulations

Revealing structure–property relationships and charge transfer dynamics in host–guest phosphorescent organic light-emitting diodes

Host materials are widely employed in organic light-emitting diodes (OLEDs) to achieve a high external quantum efficiency, initially presumed to function solely through molecula...