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Akademický článek

Are superhalogens without halogen ligand capable of transcending traditional halogen-based superhalogens? Ab initio case study of binuclear anions based on pseudohalogen ligand

Autor: Jin-Feng Li, Yin-Yin Sun, Hongcun Bai, Miao-Miao Li, Jian-Li Li, Bing Yin

Publikováno v: AIP Advances, Vol 5, Iss 6, Pp 067143-067143-11 (2015)

The superhalogen properties of polynuclear structures without halogen ligand are theoretically explored here for several [M2(CN)5]−1 (M = Ca, Be) clusters. At CCSD(T) level, these clusters have been confirmed to be superhalogens due to their high v

Externí odkaz: https://doaj.org/article/96f883abac3c4ce5a6cc999594decec8

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Akademický článek

Could the description on polynuclear superhalogens by DFT be comparable with high-level ab initio results? A comparison between DFT and CCSD(T).

Autor: Yin-Yin Sun, Jin-Feng Li, Miao-Miao Li, Fu-Qiang Zhou, Jian-Li Li, Bing Yin

Publikováno v: Journal of Chemical Physics; 2016, Vol. 144 Issue 5, p1-12, 12p, 3 Diagrams, 2 Charts, 8 Graphs

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Probing the Properties of Polynuclear Superhalogens without Halogen Ligand via ab Initio Calculations: A Case Study on Double-Bridged [Mg2(CN)5]−1Anions

Autor: Miao-Miao Li, Hongcun Bai, Bing Yin, Jin-Feng Li, Jianli Li, Yin-Yin Sun

Publikováno v: ChemPhysChem. 16:3652-3659

An ab initio study of the superhalogen properties of eighteen binuclear double-bridged [Mg2 (CN)5 ](-1) clusters is reported herein by using various theoretical methods. High-level CCSD(T) results indicate that all the clusters possess strong superha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98b6c4f287a5b4a33290b0c7adcde07f
https://doi.org/10.1002/cphc.201500517

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Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study

Autor: Miao-Miao Li, Jin-Feng Li, Hongcun Bai, Jianli Li, Bing Yin, Yin-Yin Sun

Publikováno v: Physical Chemistry Chemical Physics. 17:20338-20346

The regulation of the electronic properties of organic molecules induced by polynuclear superhalogens is theoretically explored here for sixteen composite structures. It is clearly indicated by the higher vertical electron detachment energy (VDE) tha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ce128d9390b5ad32a11532434ff0a7f6
https://doi.org/10.1039/c5cp03155a

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Probing the potential of halogen-free superhalogen anions as effective electrolytes of Li-ion batteries: a theoretical prospect from combined ab initio and DFT studies

Autor: Fu-Qiang Zhou, Bing Yin, Jin-Feng Li, Jianli Li, Yin-Yin Sun

Publikováno v: Physical chemistry chemical physics : PCCP. 18(41)

The potential of 23 superhalogen anions of halogen-free structures as high-performance electrolytes of Li-ion batteries is theoretically explored here. According to high-level ab initio results at the CCSD(T) level, eight candidates, obeying the Wade

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab36434460155ba5981b374173ee0cc2
https://pubmed.ncbi.nlm.nih.gov/27711649

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[Effects of conservation tillage on soil CO2 and N2O emission during the following winter-wheat season]

Autor: Ying, Pan, Zheng-Hu, Hu, Yang-Zhou, Wu, Yin-Yin, Sun, Lu, Sheng, Shu-Tao, Chen, Qi-Tao, Xiao

Publikováno v: Huan jing ke xue= Huanjing kexue. 35(7)

In order to study the effect of conservation tillage on soil CO2 and N2O emissions in the following crop-growing season, field experiments were conducted in the winter wheat-growing season. Four treatments were conventional tillage (T), no-tillage wi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::053b00ad30aa332e35ddee98e0da145f
https://pubmed.ncbi.nlm.nih.gov/25244867

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Reply to: 'Comment on Probing the Properties of Polynuclear Superhalogens without Halogen Ligand via ab Initio Calculations: A Case Study on Double-Bridged [Mg2(CN)5]−1Anions by Li et al. '

Autor: Miao-Miao Li, Yin-Yin Sun, Bing Yin, Hongcun Bai, Jin-Feng Li, Jianli Li

Publikováno v: ChemPhysChem. 17:2947-2947

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2e2afe9c51b85008ba7ee4ea6238ccf4
https://doi.org/10.1002/cphc.201600634

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