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Electronically excited states of vitamin B12: benchmark calculations including time-dependent density functional theory and correlated ab initio methods.

JOURNAL OF PHYSICAL CHEMISTRY A, no. 7 (2011): 1280-1292

被引用81|浏览17
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Time-dependent density functional theory (TD-DFT) and correlated ab initio methods have been applied to explore the electronically excited states of vitamin B-12 (cyanocobalamin or CNCbl). Different experimental techniques have been used to probe the excited states of CNCbl, revealing many issues that remain poorly understood from an elec...更多

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