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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: Herbert, John M., Head-Gordon, Martin
格式: Artigo
語言:Inglês
出版: National Academy of Sciences 2006
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在線閱讀: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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