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  1. Article ; Online: Partial Double Metal-Carbon Bonding Model in Transition Metal Methyl Compounds.

    Lin, Xuhui / Mo, Yirong

    Inorganic chemistry

    2022  Volume 61, Issue 6, Page(s) 2892–2902

    Abstract: The chemical bond between a transition metal and a methyl group (M- ... ...

    Abstract The chemical bond between a transition metal and a methyl group (M-CH
    Language English
    Publishing date 2022-02-01
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.1c03619
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: On the Bonding Nature in the Crystalline Tri-Thorium Cluster: Core-Shell Syngenetic σ-Aromaticity.

    Lin, Xuhui / Mo, Yirong

    Angewandte Chemie (International ed. in English)

    2022  Volume 61, Issue 37, Page(s) e202209658

    Abstract: A unique thorium-thorium bond was observed in the crystalline tri-thorium cluster [{Th( ... ...

    Abstract A unique thorium-thorium bond was observed in the crystalline tri-thorium cluster [{Th(η
    Language English
    Publishing date 2022-08-03
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2011836-3
    ISSN 1521-3773 ; 1433-7851
    ISSN (online) 1521-3773
    ISSN 1433-7851
    DOI 10.1002/anie.202209658
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  3. Article ; Online: On the nature of inter-anion coinage bonds.

    Li, Jiayao / Feng, Qiuyan / Wang, Changwei / Mo, Yirong

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 22, Page(s) 15371–15381

    Abstract: To explore the binding energy profiles and elucidate the bonding nature in counter-intuitive anion⋯anion coinage bonds (CiBs), thirty-one complexes were constructed, and the inter-anion CiBs were studied theoretically. The metastability was evidenced by ... ...

    Abstract To explore the binding energy profiles and elucidate the bonding nature in counter-intuitive anion⋯anion coinage bonds (CiBs), thirty-one complexes were constructed, and the inter-anion CiBs were studied theoretically. The metastability was evidenced by the characteristic potential wells in six cases, demonstrating that anions [Au(CN)
    Language English
    Publishing date 2023-06-07
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp00978e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Planar Four-Membered Diboron Actinide Compound with Double Möbius Aromaticity.

    Lin, Xuhui / Wu, Wei / Mo, Yirong

    Journal of the American Chemical Society

    2023  Volume 145, Issue 14, Page(s) 8107–8113

    Abstract: The Möbius rule predicts that a planar four-membered metallacycle can be aromatic with four mobile electrons, but such a simple ring has escaped recognition because it usually favors Hückel anti-aromaticity. Here, we report that a quasi-square four- ... ...

    Abstract The Möbius rule predicts that a planar four-membered metallacycle can be aromatic with four mobile electrons, but such a simple ring has escaped recognition because it usually favors Hückel anti-aromaticity. Here, we report that a quasi-square four-membered actinide compound (Pa
    Language English
    Publishing date 2023-03-28
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.3c00907
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 4' 55/32: Show issues
    Z 7.3: Show issues

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  5. Article ; Online: Conformational Preference of Lithium Polysulfide Clusters Li

    Peng, Xinru / Li, Jiayao / Dang, Jingshuang / Yin, Shiwei / Zheng, Hengyan / Wang, Changwei / Mo, Yirong

    Inorganic chemistry

    2024  Volume 63, Issue 10, Page(s) 4716–4724

    Abstract: Structures are of fundamental importance for diverse studies of lithium polysulfide clusters, which govern the performance of lithium-sulfur batteries. The ring-like geometries were regarded as the most stable structures, but their physical origin ... ...

    Abstract Structures are of fundamental importance for diverse studies of lithium polysulfide clusters, which govern the performance of lithium-sulfur batteries. The ring-like geometries were regarded as the most stable structures, but their physical origin remains elusive. In this work, we systematically explored the minimal structures of Li
    Language English
    Publishing date 2024-02-28
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.3c04537
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.

    Mo, Yirong / Danovich, David / Shaik, Sason

    Journal of molecular modeling

    2022  Volume 28, Issue 10, Page(s) 331

    Language English
    Publishing date 2022-09-24
    Publishing country Germany
    Document type Published Erratum
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-022-05330-5
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Selectivity Rule of Cryptands for Anions: Molecular Rigidity and Bonding Site.

    Li, Jiayao / Wang, Changwei / Mo, Yirong

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2023  Volume 29, Issue 16, Page(s) e202203558

    Abstract: Cryptands utilize inside CH or NH groups as hydrogen bond (H-bond) donors to capture anions such as halides. In this work, the nature and selectivity of confined hydrogen bonds inside cryptands were computationally analyzed with the energy decomposition ... ...

    Abstract Cryptands utilize inside CH or NH groups as hydrogen bond (H-bond) donors to capture anions such as halides. In this work, the nature and selectivity of confined hydrogen bonds inside cryptands were computationally analyzed with the energy decomposition scheme based on the block-localized wavefunction method (BLW-ED), aiming at an elucidation of governing factors in the binding between cryptands and anions. It was revealed that the intrinsic strengths of inward hydrogen bonds are dominated by the electrostatic attraction, while the anion preferences (selectivity) of inner CH and NH hydrogen bonds are governed by the Pauli exchange repulsion and electrostatic interaction, respectively. Typical conformers of cages are classified into two groups, including the C
    Language English
    Publishing date 2023-02-16
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.202203558
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  8. Article ; Online: Evidence for π

    Lin, Xuhui / Tian, Weiqin / Wu, Wei / Mo, Yirong

    Physical chemistry chemical physics : PCCP

    2022  Volume 24, Issue 38, Page(s) 23420–23426

    Abstract: It has been generally recognized that the α-agostic interaction (M⋯H-C) in transition metal carbene compounds ... ...

    Abstract It has been generally recognized that the α-agostic interaction (M⋯H-C) in transition metal carbene compounds L
    Language English
    Publishing date 2022-10-05
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d2cp03870f
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Computational Study of CO

    Li, Yazhou / Lin, Xuhui / Ma, Fang / Mo, Yirong

    ACS omega

    2021  Volume 6, Issue 47, Page(s) 31971–31981

    Abstract: To explore alternative approaches to the ... ...

    Abstract To explore alternative approaches to the CO
    Language English
    Publishing date 2021-11-16
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.1c04758
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  10. Article ; Online: Rational Design of Main Group Metal-Embedded Nitrogen-Doped Carbon Materials as Frustrated Lewis Pair Catalysts for CO

    Zhang, Yue / Mo, Yirong / Cao, Zexing

    ACS applied materials & interfaces

    2021  Volume 14, Issue 1, Page(s) 1002–1014

    Abstract: Developing efficient and inexpensive main group catalysts for ... ...

    Abstract Developing efficient and inexpensive main group catalysts for CO
    Language English
    Publishing date 2021-12-22
    Publishing country United States
    Document type Journal Article
    ISSN 1944-8252
    ISSN (online) 1944-8252
    DOI 10.1021/acsami.1c20230
    Database MEDical Literature Analysis and Retrieval System OnLINE

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