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First-principles, quantum-mechanical simulations of electron solvation by a water cluster
Despite numerous experiments and static electronic structure calculations, the nature of hydrated-electron clusters, (H(2)O)(n)(−), remains poorly understood. Here, we introduce a hybrid ab initio molecular dynamics scheme, balancing accuracy against feasibility, to simulate vibrational and photoele...
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| Main Authors: | , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
National Academy of Sciences
2006
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1599955/ https://ncbi.nlm.nih.gov/pubmed/16973747 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0603679103 |
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