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 …

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

Developing more efficient catalysts remains one of the primary targets of organometallic
chemists. To accelerate reaching this goal, effective molecular descriptors and visualization …

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 …

New correlation consistent-like basis sets have been developed for the post-d group 13–15
elements (Ga–As, In–Sb, Tl–Bi) employing accurate, small-core relativistic pseudopotentials …

Two-component relativistic pseudopotentials (ie, scalar-relativistic and spin–orbit (SO)
potentials) of the energy-consistent variety have been adjusted for the group 11 and 12 …

Intrinsically recyclable polymers represent a circular economy approach to address plastics
problems. However, the design of such circular polymers is challenged by unyielding trade …

Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …

We present a free web application for the calculation of the buried volume (% VBur) of NHC
ligands. The web application provides a graphic and user‐friendly interface to the SambVca …