A 'molecular double-sided tape' protects iron from rusting with 99.6% efficiency

The adiabatic singlet–triplet gap is proposed as a critical and sensitive descriptor for understanding the nature and diversity of N-heterocyclic carbenes. This approach facilitates the rationalizati....

Density functional theory (DFT) is a commonly used methodology favored by experts and non-experts alike. It is a useful tool for the investigation of atomic, molecular and surface systems, offering an...