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 …

Quantum chemistry has become an invaluable tool for studying the electronic excitation
phenomena underlying many important chemical, biological, and technological processes …

Relativistic pseudopotentials (PPs) of the energy-consistent variety have been generated for
the post-d group 13–15 elements, by adjustment to multiconfiguration Dirac–Hartree–Fock …

This book provides an introduction to the essentials of relativistic effects in quantum
chemistry, and a reference work that collects all the major developments in this field. It is …

Monometallic Ni (II) and Co (II) complexes with large magnetic anisotropy are studied using
correlated wave function based ab initio calculations. Based on the effective Hamiltonian …

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

The f-elements and their compounds often possess an unusually complex electronic
structure, governed by the high number of electronic states arising from open f-shells as well …

A quantitative description of the excited electronic states of point defects and impurities is
crucial for understanding materials properties, and possible applications of defects in …

Spin enters quantum chemistry for two main reasons. First, spin degrees of freedom imply a
particular symmetry behavior with respect to the exchange of two identical particles; for …

It has always been a spectroscopist's dream to correlate a material's luminescence
properties with its microscopic structure, based on reliable structure–property relationships …