Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition - Wiley
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The focus of this review is the presentation of the most important aspects of chemical
bonding in molecules of the main group atoms according to the current state of knowledge …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

In this paper, potential‐dependent transformations are used to transform the four‐
component Dirac Hamiltonian to effective two‐component regular Hamiltonians. To zeroth …

Some of the new unique features of the MOLCAS quantum chemistry package version 7 are
presented in this report. In particular, the Cholesky decomposition method applied to some …

It is shown how the regularized two-component relativistic Hamiltonians of Heully et al. and
Chang, Pelissier, and Durand can be viewed as arising from a perturbation expansion that …

Relativistic Hamiltonians for Chemistry: A Primer Page 1 HAL Id: hal-00662643 https://hal.science/hal-00662643
Submitted on 20 Jul 2020 HAL is a multi-disciplinary open access archive for the deposit and …

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 …

Chemical shifts present crucial information about an NMR spectrum. They show the
influence of the chemical environment on the nuclei being probed. Relativistic effects …

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 …