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 ...

Researchers synthesized multi-walled carbon nanotube/gallium selenide nanocomposites by pulsed laser ablation in liquid and ...

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, ...

Spin contamination is a phenomenon, primarily in UHF or UKS (unrestricted DFT), where the calculated electronic state is mixed with "other spin states that were not originally intended."For example, i ...