Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …

An overview of relativistic theoretical methods to calculate NMR parameters (nuclear
magnetic shielding and indirect spin–spin coupling) of molecules with heavy nuclei is …

For heavy atoms, and for molecules with heavy atoms, a theoretical description of the
electronic structure needs to consider the finite speed of light and Einstein's special relativity …

The interplay between the coordination environment and magnetic properties in O3 layered
sodium transition metal oxides (NaTMO2) is a fascinating and complex problem. Through …

We present relativistic and non-relativistic ab initio treatments of the hexafluorides of group
10 metals. Non-relativistic equilibrium geometries belong to the D4h point group while …

A study of Au m Pt n (m+ n= 4) clusters with and without spin–orbit (SO) coupling using
scalar relativistic (SR) and two component methods with the ZORA Hamiltonian was carried …

This chapter is concerned with relativistic effects on molecular properties other than energy
and structure. The chapter has two parts: The first part consists of a brief overview of …

Accurate calculations of nuclear magnetic shieldings of group-11 metal halides, σ (M;
MX)(M= Cu, Ag, Au; X= H, F, Cl, Br, I), were performed with relativistic and nonrelativistic …

Stochastic explorations of the structural possibilities of neutral WC6 clusters in several spin
states lead to very rich and complex potential energy surfaces, with geometries quite …

The theoretical and computational chemistry of heavy elements is currently undergoing
enormous growth due to the ever-increasing computer power combined with the …