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231225s2019 xx |||||o 00| ||eng c |
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7 |
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|a 10.1002/jcc.25762
|2 doi
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|a pubmed24n0975.xml
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|a eng
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| 100 |
1 |
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|a Sheong, FuKit
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Revitalizing Spin Natural Orbital Analysis
|b Electronic Structures of Mixed-Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems
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| 264 |
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1 |
|c 2019
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| 336 |
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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| 338 |
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a Chemical systems with open-shell electronic structure have been gaining attention these days. Their potential applications in first-row transition metal catalysis, molecular wires, photovoltaics and other potential applications have urged the adoption of a simple analysis tool to better understand their open-shell electronic structures, especially the role played by the unpaired electrons. Despite its lack of popularity, spin natural orbital (SNO) analysis is a tool we found to well-suit this purpose. We have therefore re-examined how the SNO could help us analyze some interesting open-shell systems, including mixed-valence compounds, singlet biradicals, and antiferromagnetically coupled systems. We found that some interesting patterns emerge from SNO analysis, especially those associated with exchange interaction. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a electronic structure
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| 650 |
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4 |
|a exchange interaction
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| 650 |
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4 |
|a open-shell calculation
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| 650 |
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4 |
|a spin density
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| 650 |
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4 |
|a spin natural orbital
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| 700 |
1 |
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|a Zhang, Jing-Xuan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Lin, Zhenyang
|e verfasserin
|4 aut
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| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 10 vom: 15. Apr., Seite 1172-1184
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
8 |
|g volume:40
|g year:2019
|g number:10
|g day:15
|g month:04
|g pages:1172-1184
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| 856 |
4 |
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|u http://dx.doi.org/10.1002/jcc.25762
|3 Volltext
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|d 40
|j 2019
|e 10
|b 15
|c 04
|h 1172-1184
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