Density functional theory (DFT) calculations have become a ubiquitous feature of journal articles in all of chemistry’s subdisciplines, used by researchers to electronically characterize molecules or ...

Discover the latest articles and news in related subjects. Form I has the largest P s of three polar polymorphs of PVDF because all molecular dipoles are aligned in one direction. The spontaneous ...

A new approach to calculating the properties of molecules and solids may offer higher accuracy at reasonable computational cost, accelerating the discovery of useful materials. Figure 1: This graph ...

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

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, ...