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Optimization of Spin-Unrestricted Density Functional Theory for Redox Properties of Rubredoxin Redox Site Analogues

Quantum chemical calculations of metal clusters in proteins for redox studies require both computational feasibility as well as accuracies of at least ∼50 mV for redox energies but only ∼0.05 Å for bond lengths. Thus, optimization of spin-unrestricted density functional theory (DFT) methods, especia...

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Bibliografiske detaljer
Main Authors: Niu, Shuqiang, Nichols, Jeffrey A., Ichiye, Toshiko
Format: Artigo
Sprog:Inglês
Udgivet: 2009
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2701694/
https://ncbi.nlm.nih.gov/pubmed/20161267
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct800357c
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