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An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Fatmi, M. Qaiser Hofer, Thomas S. Randolf, Bernhard R. Rode, Bernd M. |
| Copyright Year | 2005 |
| Abstract | Structural and dynamical properties of Zn(II) in aqueous solution were investigated, based on an ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation at double-zeta Hartree-Fock quantum mechanical level including the first and second hydration shells into the QM region. The inclusion of the second shell in the QM region resulted in significant changes in the properties of the hydrate. The first shell coordination number was found to be 6, the second shell consists of approximately 14 water molecules. The structural properties were determined in terms of RDF, ADF, tilt and theta angle distributions, while dynamics were characterized by mean ligand residence times, ion-ligand stretching frequencies and the vibrational and librational motions of water ligands. |
| Starting Page | 054514 |
| Ending Page | 054514 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.1996575 |
| PubMed reference number | 16108676 |
| Journal | Medline |
| Volume Number | 123 |
| Issue Number | 5 |
| Alternate Webpage(s) | https://www.researchgate.net/profile/M_Qaiser_Fatmi/publication/7651437_An_extended_ab_initio_QMMM_MD_approach_to_structure_and_dynamics_of_Zn(II)_in_aqueous_solution/links/0deec528c946f038fa000000.pdf |
| Alternate Webpage(s) | https://doi.org/10.1063/1.1996575 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
