Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water
Classical molecular dynamics (MD) and combined quantum mechanical/molecular mechanical (QM/MM) MD simulations have been performed to investigate the structural and dynamical properties of the Tl(III) ion in water. A six-coordinate hydration structure with a maximum probability of the Tl-O distance a...
| Publié dans: | Journal of computational chemistry. - 1984. - 28(2007), 6 vom: 30. Apr., Seite 1057-67 |
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| Auteur principal: | |
| Autres auteurs: | , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2007
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article |