Nature

Synthesis and characterization of fluorenone derivatives with electrical properties explored using density functional theory (DFT)

This study provides thorough computational and experimental assessments of four types of novel synthesized thiosemicarbazones. The compounds were effectively synthesized using a condensation reaction ...
Nature

A deep learning framework to emulate density functional theory

Density functional theory (DFT) has been a critical component of computational materials research and discovery for decades. However, the computational cost of solving the central Kohn–Sham equation ...
AZOM

Density Functional Theory Applied to Optoelectronical Properties of Graphene

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, ...