Theoretical chemistry of gold
P Pyykkö - Angewandte Chemie International Edition, 2004 - Wiley Online Library
Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition - Wiley
Online Library Skip to Article Content Skip to Article Information Wiley Online Library Wiley …
Online Library Skip to Article Content Skip to Article Information Wiley Online Library Wiley …
Ideas of relativistic quantum chemistry
W Liu - Molecular Physics, 2010 - Taylor & Francis
The basic ideas of relativistic quantum chemistry are highlighted, with the most important
ingredients summarised as follows.(1) The restricted kinetic balance (RKB) condition, being …
ingredients summarised as follows.(1) The restricted kinetic balance (RKB) condition, being …
Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory
The exact one-electron matrix quasirelativistic theory [Kutzelnigg and Liu, J. Chem. Phys.
123, 241102 (2005)] is extended to the effective one-particle Kohn-Sham scheme of density …
123, 241102 (2005)] is extended to the effective one-particle Kohn-Sham scheme of density …
Making four-and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule”
It is shown that four-and two-component relativistic Kohn-Sham methods of density
functional theory can be made fully equivalent in all the aspects of simplicity, accuracy, and …
functional theory can be made fully equivalent in all the aspects of simplicity, accuracy, and …
[BOOK][B] Reviews in Computational Chemistry 6
KB Lipkowitz, DB Boyd - 1995 - Wiley Online Library
Earning tenure at an academic institution and running a steeplechase race successfully
have a lot in common. Both require extensive training before the event begins, both involve …
have a lot in common. Both require extensive training before the event begins, both involve …
Electronic structure and properties of the transactinides and their compounds
VG Pershina - Chemical reviews, 1996 - ACS Publications
During the last 20 years the end of the periodic table has been a subject of both
experimental and theoretical interest. Discovery of new elements and their long-lived …
experimental and theoretical interest. Discovery of new elements and their long-lived …
All‐electron molecular Dirac–Hartree–Fock calculations: The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4
KG Dyall, PR Taylor, K Faegri Jr… - The Journal of chemical …, 1991 - pubs.aip.org
We describe a basis‐set‐expansion Dirac–Hartree–Fock program for molecules. Bond
lengths and harmonic frequencies are presented for the ground states of the group IV …
lengths and harmonic frequencies are presented for the ground states of the group IV …
Electronic structure calculations for molecules containing lanthanide atoms
M Dolg, H Stoll - Handbook on the physics and chemistry of rare earths, 1996 - Elsevier
Publisher Summary This chapter discusses the electronic structure calculations for
molecules containing lanthanide atoms. The electronic structure methods discussed are …
molecules containing lanthanide atoms. The electronic structure methods discussed are …
A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2
OD Häberlen, N Rösch - Chemical physics letters, 1992 - Elsevier
The linear combination of Gaussian-type orbitals local density functional (LCGTO-LDF)
approach to the electronic structure of molecules has been supplemented by a self …
approach to the electronic structure of molecules has been supplemented by a self …
Theoretische Chemie des Golds
P Pyykkö - Angewandte Chemie, 2004 - Wiley Online Library
Abstract Die besonderen Eigenschaften des Golds sind entscheidend durch relativistische
Effekte bestimmt. Mittlerweile existiert eine Vielzahl zuverlässiger Rechnungen zu …
Effekte bestimmt. Mittlerweile existiert eine Vielzahl zuverlässiger Rechnungen zu …