Investigation on spin-flip reaction of Re + CH3CN by relativistic density functional theory
Keyword(s):
The minimal energy reaction pathway of Re + CH3CN has been investigated. The minimal energy crossing point is determined with the help of DFT fractional occupation-number (FON) approach.
2006 ◽
Vol 128
(14)
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pp. 4650-4657
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2014 ◽
Vol 141
(16)
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pp. 164118
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2014 ◽
Vol 118
(51)
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pp. 11987-11998
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Keyword(s):
2020 ◽
Vol 59
(30)
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pp. 13603-13612
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2010 ◽
Vol 133
(11)
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pp. 114104
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2020 ◽
Vol 118
(19-20)
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pp. e1764120
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2012 ◽
Vol 137
(3)
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pp. 034116
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2011 ◽
Vol 508
(4-6)
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pp. 242-247
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