A scheme that reduces the calculations of ground-state properties of systems of interacting
particles exactly to the solution of single-particle Hartree-type equations has obvious …

The concept of valence and core electrons is familiar to every chemist and underlying, for
example, the ordering of the elements in the periodic table. For many qualitative …

In the past 10 years or so, a new type of chemical entity has come under both experimental
and theo-retical examination: clusters of transition-metal atoms, without benefit of stabilizing …

Nonrelativistic and relativistic Hartree-Fock (HF) and configuration interaction (CI)
calculations have been performed in order to analyze the relativistic and correlation effects …

Thioethers allowed for highly atroposelective C–H olefinations by a palladium/chiral
phosphoric acid catalytic system under ambient air. Both N–C and C–C axial chiral (hetero) …

Semi-empirical pseudopotentials including core-valence correlation have been adjusted to
properties of the single-valence-electron ions X+(X= Be to Ba). The pseudopotentials are …

The direct adjustment of two‐component pseudopotentials (scalar‐relativistic+ spin‐orbit
potentials), to atomic total energy valence spectra derived from four‐component …

Publisher Summary This chapter focuses on the recommended method for the inclusion of
spin-orbit coupling and other relativistic effects for molecules containing heavy elements …

Density functional theory has become a popular method for studying the electronic structure
and potential energy surface properties of large molecules. Its accuracy has been …

The design of artificial metalloenzymes is a challenging, yet ultimately highly rewarding
objective because of the potential for accessing new-to-nature reactions. One of the main …