Knowing where the electrons are within a molecule can go a long way to explaining its structure, its properties, and its reactivity. Chemists use density functional theory (DFT) methods, ...

The authors devise an efficient quantum approach to address the van der Waals interactions due to photoexcitations by approximating the Bethe-Salpeter equation. Both attractive/repulsive forces can ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

Chinese Journal of Catalysis is co-sponsored by Dalian Institute of Chemical Physics, Chinese Academy of Sciences and Chinese Chemical Society, and it is currently published by Elsevier group. This ...

The research will focus on developing and using machine learning algorithms to discover novel materials and to build generative models capable of breakthroughs. The research will mix state of the art ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

Apply(This will open in a new window from which you will be automatically redirected to an external site after 5 seconds) The research will focus on developing and using machine learning algorithms to ...