The Jahn-Teller effect of the Cr(2+) ion in aqueous solution : Ab initio QM/MM molecular dynamics simulations
The hydration structure of Cr(2+) has been studied using molecular dynamics (MD) simulations including three-body corrections and combined ab initio quantum mechanical/molecular mechanical (QM/MM) MD simulations at the Hartree-Fock level. The structural properties are determined in terms of radial d...
| Publié dans: | Journal of computational chemistry. - 1984. - 29(2008), 1 vom: 15. Jan., Seite 115-21 |
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| Auteur principal: | |
| Format: | Article |
| Langue: | English |
| Publié: |
2008
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |