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

The two basictheories of modernphysics are the theory of relativity and quantum mechanics.
While the importance of the latter in chemistry was instantly recognized, it was not until the …

A short review is presented on one of the most successful theories for electronic structure
calculations, the pseudopotential approximation, originally introduced by Hans GA …

Quasirelativistic and nonrelativistic energy adjusted ab initio pseudopotentials for the
elements Hg through Rn are presented together with corresponding optimized valence …

The theory of atom-molecule collisions is one of the basic fields in chemi cal physics. Its
most challenging part-the dynamics of chemical reactions-is as yet unresolved, but is …

The performance of large-core pseudopotentials (ECP), simulating X+ cores (X= K, Rb, Cs),
and corresponding core-polarization potentials (CPP) is critically analyzed in calculations for …

A novel restricted-open-shell configuration interaction with singles (ROCIS) approach for the
calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method …

We investigate the energetics of reactions involving pairs of alkali-metal dimers. Atom
exchange reactions to form homonuclear dimers are energetically allowed for some but not …

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 …

Enantiopure homoallylic boronate esters are versatile intermediates because the C–B bond
in these compounds can be stereospecifically transformed into C–C, C–O, and C–N bonds …