Ab initio and DFT studies of the spin-orbit and spin-spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds.
about
Why spin contamination is a major problem in the calculation of spin-spin coupling in triplet biradicals.Pulsed electron spin nutation spectroscopy of weakly exchange-coupled biradicals: a general theoretical approach and determination of the spin dipolar interaction.Behaviour of DFT-based approaches to the spin-orbit term of zero-field splitting tensors: a case study of metallocomplexes, MIII(acac)3 (M = V, Cr, Mn, Fe and Mo).
P2860
Ab initio and DFT studies of the spin-orbit and spin-spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds.
description
2011 nî lūn-bûn
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2011年の論文
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2011年学术文章
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2011年学术文章
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2011年学术文章
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2011年学术文章
@zh-hans
2011年学术文章
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2011年学术文章
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2011年學術文章
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2011年學術文章
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name
Ab initio and DFT studies of t ...... nitrenes with aryl scaffolds.
@en
Ab initio and DFT studies of t ...... nitrenes with aryl scaffolds.
@nl
type
label
Ab initio and DFT studies of t ...... nitrenes with aryl scaffolds.
@en
Ab initio and DFT studies of t ...... nitrenes with aryl scaffolds.
@nl
prefLabel
Ab initio and DFT studies of t ...... nitrenes with aryl scaffolds.
@en
Ab initio and DFT studies of t ...... nitrenes with aryl scaffolds.
@nl
P2093
P2860
P356
P1476
Ab initio and DFT studies of t ...... nitrenes with aryl scaffolds.
@en
P2093
Daisuke Shiomi
Kazuo Toyota
Masahiro Kitagawa
Takeji Takui
P2860
P304
P356
10.1039/C0CP02809F
P407
P577
2011-03-10T00:00:00Z