A linear scaling method based on non-orthogonal localized molecular orbitals(NOLMO)has been proposed.NOLMOs are the most localized representation of electro
As one of the most fundamental concepts in chemistry,biology and material science,hydrogen bond(H-bond) has been extensively studied experimentally and theoreti
Superfluidity is a remarkable manifestation of quantum mechanics at the macroscopic scale.When cooled to very low temperature,liquid helium exhibits the ver
Density functional reactivity theory is the application of density functional theory to appreciate and quantify molecular reactivity with simple density fun