The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...

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, ...

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 ...