๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in Mn II Transition Metal Complexes

โœ Scribed by Zein, Samir; Neese, Frank


Book ID
120481991
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
906 KB
Volume
112
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Calculation of ligand NMR chemical shift
โœ Martin Kaupp; Vladimir G. Malkin; Olga L. Malkina; Dennis R. Salahub ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 476 KB

A combination of ab initio effective-core potentials and sum-over-states density functional perturbation theory has been used to calculate 13C NMR chemical shifts in a series of transition-metal organometallic complexes, up to and including sixth-period species. Thus, for the first time both electro

[Structure and Bonding] Principles and A
โœ Kaltsoyannis, N.; McGrady, J.E. ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› Springer Berlin Heidelberg ๐ŸŒ English โš– 607 KB

It is difficult to overestimate the impact that density functional theory has had on computational quantum chemistry over the last two decades. Indeed, this period has seen it grow from little more than a theoreticalcuriosity to become a central tool in the computational chemist s armoury. Arguably