Many concepts used for a qualitative description of chemical bonding that originated in the
early days of theoretical chemistry have been vindicated recently by quantum chemical …

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 …

Atomic radii are not precisely defined but are nevertheless widely used parameters in
modeling and understanding molecular structure and interactions. The van der Waals radii …

In many chemical reactions, the transformation from reactants to products is mediated by
transient intermediate complexes. For gas-phase reactions involving molecules with a few …

Sanguinarine is an alkaloid studied in the treatment of cancer cell proliferation. Found in
several plants with Argemone mexicana Linn, the plant is used in traditional medicine from …

Relativistic compact effective potentials (RCEP), which replace the atomic core electrons in
molecular calculations, have been derived from numerical Dirac–Fock atomic wavefunctions …

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 …

We propose large-core correlation-consistent cc pseudopotential basis sets for the heavy p-
block elements Ga–Kr and In–Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and …

A density functional for short-range electron-electron interaction recently developed by one
of us, has been implemented into a multi-reference configuration-interaction code with …

Ligand-controlled reactivity plays an important role in transition-metal catalysis, enabling a
vast number of efficient transformations to be discovered and developed. However, a single …