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Density Functional Calculations of Magnetic Exchange Interactions in Polynuclear Transition Metal Complexes

✍ Scribed by Bencini, Alessandro; Totti, Federico; Daul, Claude A.; Doclo, Karel; Fantucci, Piercarlo; Barone, Vincenzo

Book ID
120984300
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
334 KB
Volume
36
Category
Article
ISSN
0020-1669

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πŸ“œ SIMILAR VOLUMES

About the calculation of exchange coupli
About the calculation of exchange coupling constants in polynuclear transition metal complexes
✍ Eliseo Ruiz; Antonio RodrΓ­guez-Fortea; Joan Cano; Santiago Alvarez; Pere Alemany πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 188 KB

## Abstract The application of theoretical methods based on the density functional theory with hybrid functionals provides good estimates of the exchange coupling constants for polynuclear transition metal complexes. The accuracy is similar to that previously obtained for dinuclear compounds. We pr