𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Parametrized density functionals in the phase theory in alloys of 3D-transition metals

✍ Scribed by V.Ja Dvoretskiy; Yu.A Khon


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
272 KB
Volume
47
Category
Article
ISSN
0038-1098

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Benchmarking approximate density functio
✍ Max C. Holthausen πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 210 KB

## Abstract The performance of a number of different implementations of density functional theory (DFT) for predicting the __s/d__ interconfigurational energies of the __3d__ transition metal cations is investigated. Systematic comparisons of computed results with experimental data indicate that gr

Benchmarking approximate density functio
✍ Nathan E. Schultz; Yan Zhao; Donald G. Truhlar πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 143 KB

## Abstract Holthausen has recently provided a comprehensive study of density functional theory for calculating the s/d excitation energies of the 3d transition metal cations. This study did not include the effects of scalar relativistic effects, and we show here that the inclusion of scalar relati

Ability of fullerenes to act as Ξ·6 ligan
✍ Sor-Koon Goh; Dennis S. Marynick πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 113 KB

## Abstract High‐quality DFT calculations are employed to estimate the arene exchange energies for reactions of general formula: For C~60~ and C~70~ complexes of Cr(CO)~3~, full geometry optimizations at the DFT level using moderately large basis sets were performed, while for the other systems a

A Density Functional Study of the Dimeri
✍ Steven Creve; Minh Tho Nguyen; Luc G. Vanquickenborne πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 402 KB πŸ‘ 2 views

The dimerization of phosphaalkynes (R-CΟ΅P, R = H, Me, tBu) [H 2 C 2 P 2 ] systems. In an attempt to address the exciting controversy and uncertainty about phosphaalkyne without and with the presence of transition metal fragments, including CpCo (Cp = cyclopentadienyl) and COT-Ti (COT = dimerization