Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition - Wiley
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An extensive introduction to spin-orbit coupling (SOC) is presented, starting from a
discussion of the phenomenological operators and general chemical importance of SOC to …

DIRAC is a freely distributed general-purpose program system for one-, two-, and four-
component relativistic molecular calculations at the level of Hartree–Fock, Kohn–Sham …

The application of the zeroth-order regular relativistic approximation (ZORA) for molecular
density functional calculations is investigated. By introducing a model potential to construct …

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 …

Gas‐phase experiments provide information which, in conjunction with results from
electronic structure calculations, help to unravel the critical role relativistic effects play in …

Understanding the nature of the transition-metal (TM) rmain-group-element bond is
important in many areas of science, such as organometallic chemistry, 1, 2 surface science …

A series of energy-minimized relativistic Gaussian basis sets for the elements with atomic
numbers 19–118 is presented. The basis sets have been derived at the self-consistent field …

Abstract Die besonderen Eigenschaften des Golds sind entscheidend durch relativistische
Effekte bestimmt. Mittlerweile existiert eine Vielzahl zuverlässiger Rechnungen zu …

A four‐component relativistic implementation of Kohn–Sham theory for molecular systems is
presented. The implementation is based on a nonredundant exponential parametrization of …