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  1. Article: The prediction of two-dimensional PbN: opened bandgap in heterostructure with CdO.

    Cheng, Zhang / Wang, Yuelei / Zheng, Ruxin / Mu, Weihua

    Frontiers in chemistry

    2024  Volume 12, Page(s) 1382850

    Abstract: The development of two-dimensional (2D) materials has received wide attention as a generation of optoelectronics, thermoelectric, and other applications. In this study, a novel 2D material, PbN, is proposed as an elemental method using the prototype of a ...

    Abstract The development of two-dimensional (2D) materials has received wide attention as a generation of optoelectronics, thermoelectric, and other applications. In this study, a novel 2D material, PbN, is proposed as an elemental method using the prototype of a recent reported nitride (
    Language English
    Publishing date 2024-04-18
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2711776-5
    ISSN 2296-2646
    ISSN 2296-2646
    DOI 10.3389/fchem.2024.1382850
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Electronic and Steric Control of Rates and Selectivities in Rhodium-Catalyzed [2+2+2] Cycloadditions for Constructing Fused Tricyclic Hydronaphthofurans: A Density Functional Theory Study.

    Li, Jiang-Ping / Dou, Li-Juan / Mu, Wei-Hua

    The Journal of organic chemistry

    2022  

    Abstract: Fused tricyclic hydronaphthofurans with multiple chiral centers are very important skeletons for constructing natural products; however, their synthesis is challenging, and a detailed understanding of the final formation mechanism remains elusive. In ... ...

    Abstract Fused tricyclic hydronaphthofurans with multiple chiral centers are very important skeletons for constructing natural products; however, their synthesis is challenging, and a detailed understanding of the final formation mechanism remains elusive. In this work, density functional theory computations were employed to characterize rhodium-catalyzed [2+2+2] cycloaddition of enyne with terminal alkynes. The putative mechanism involves an initial ligand exchange, followed by oxidative cyclization, olefin insertion, and reductive elimination processes. Oxidative cyclization is shown to be the rate- and selectivity-determining step of the full chemical transformation, where the R substituent on terminal alkynes has a significant influence on the reaction selectivities. When R is an electron-donating group (OMe and Me), the
    Language English
    Publishing date 2022-11-30
    Publishing country United States
    Document type Journal Article
    ZDB-ID 123490-0
    ISSN 1520-6904 ; 0022-3263
    ISSN (online) 1520-6904
    ISSN 0022-3263
    DOI 10.1021/acs.joc.2c01937
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4473: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  3. Article ; Online: Understanding the Optimal Cooperativity of Human Glucokinase: Kinetic Resonance in Nonequilibrium Conformational Fluctuations.

    Mu, Weihua / Kong, Jing / Cao, Jianshu

    The journal of physical chemistry letters

    2021  Volume 12, Issue 11, Page(s) 2900–2904

    Abstract: The cooperativity of a monomeric enzyme arises from dynamic correlation instead of spatial correlation and is a consequence of nonequilibrium conformation fluctuations. We investigate the conformation-modulated kinetics of human glucokinase, a monomeric ... ...

    Abstract The cooperativity of a monomeric enzyme arises from dynamic correlation instead of spatial correlation and is a consequence of nonequilibrium conformation fluctuations. We investigate the conformation-modulated kinetics of human glucokinase, a monomeric enzyme with important physiological functions, using a five-state kinetic model. We derive the non-Michealis-Menten (MM) correction term of the activity (i.e., turnover rate), predict its relationship to cooperativity, and reveal the violation of conformational detailed balance. Most importantly, we reproduce and explain the observed resonance effect in human glucokinase (i.e., maximal cooperativity when the conformational fluctuation rate is comparable to the catalytic rate). With the realistic parameters, our theoretical results are in quantitative agreement with the reported measurement by Miller and co-workers. The analysis can be extended to a general chemical network beyond the five-state model, suggesting the generality of kinetic cooperativity and resonance.
    MeSH term(s) Biocatalysis ; Glucokinase/chemistry ; Glucokinase/metabolism ; Glucose/metabolism ; Humans ; Kinetics ; Protein Conformation
    Chemical Substances Glucokinase (EC 2.7.1.2) ; Glucose (IY9XDZ35W2)
    Language English
    Publishing date 2021-03-16
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.1c00438
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  4. Article ; Online: Palladium-Catalyzed Sequential Cross-Coupling/Annulation of

    Zhang, Jing-Xuan / Shi, Yu-Bing / Tan, Xue / Duan, Liangfei / Zhang, Lei / Meng, Guang-Hao / Mu, Wei-Hua

    The Journal of organic chemistry

    2024  Volume 89, Issue 7, Page(s) 4406–4422

    Abstract: The palladium-catalyzed sequential cross-coupling/annulation ... ...

    Abstract The palladium-catalyzed sequential cross-coupling/annulation of
    Language English
    Publishing date 2024-03-21
    Publishing country United States
    Document type Journal Article
    ZDB-ID 123490-0
    ISSN 1520-6904 ; 0022-3263
    ISSN (online) 1520-6904
    ISSN 0022-3263
    DOI 10.1021/acs.joc.3c02553
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4473: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  5. Article ; Online: Nickel-Catalyzed Three-Component Unsymmetrical Bis-Allylation of Alkynes with Alkenes: A Density Functional Theory Study.

    Yu, Tao / Zhang, Jingxuan / Liu, Guo / Duan, Liangfei / Tian, Kun V / Chass, Gregory A / Mu, Weihua

    Molecules (Basel, Switzerland)

    2024  Volume 29, Issue 7

    Abstract: Density functional theory (DFT) characterizations were employed to resolve the structural and energetic aspects and product selectivities along the mechanistic reaction paths of the nickel-catalyzed three-component unsymmetrical bis-allylation of alkynes ...

    Abstract Density functional theory (DFT) characterizations were employed to resolve the structural and energetic aspects and product selectivities along the mechanistic reaction paths of the nickel-catalyzed three-component unsymmetrical bis-allylation of alkynes with alkenes. Our putative mechanism initiated with the in situ generation of the active catalytic species [Ni(0)L
    Language English
    Publishing date 2024-03-26
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules29071475
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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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  6. Article ; Online: Liquid-Metal Molecular Scissors.

    Duan, Liangfei / Zhou, Tong / Mu, Weihua / Deng, Zhongshan / Guo, Minghui / Wang, Qin / Yang, Huiqin / Liu, Jing

    ACS applied materials & interfaces

    2024  Volume 16, Issue 3, Page(s) 4212–4221

    Abstract: Molecules are the smallest units of matter that can exist independently, relatively stable, maintaining their physical and chemical activities. The key factors that dominate the structures and properties of molecules include atomic species, alignment ... ...

    Abstract Molecules are the smallest units of matter that can exist independently, relatively stable, maintaining their physical and chemical activities. The key factors that dominate the structures and properties of molecules include atomic species, alignment commands, and chemical bonds. Herein, we reported a generalized effect in which liquid metals can directly cut off oxygen-containing groups in molecular matter at room temperature, allowing the remaining groups to recombine to form functional materials. Thus, we propose basic liquid-metal scissors for molecular directional clipping and functional transformations. As a proof of concept, we demonstrate the capabilities of liquid-metal scissors and reveal that the gallium on the surface of liquid metals directly extracts oxygen atoms from H
    Language English
    Publishing date 2024-01-12
    Publishing country United States
    Document type Journal Article
    ISSN 1944-8252
    ISSN (online) 1944-8252
    DOI 10.1021/acsami.3c15841
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  7. Article ; Online: Gelatin Methacryloyl-Based Sponge with Designed Conical Microchannels for Rapidly Controlling Hemorrhage and Theoretical Verification.

    Cao, Lina / Ji, Zhixiao / Zhang, Bingxu / Si, Xiaoqin / Wang, Yuzhen / Hao, Jiahui / Li, Xujian / Mu, Weihua / Yang, Xiao / Shi, Changcan

    ACS biomaterials science & engineering

    2023  Volume 9, Issue 4, Page(s) 2001–2013

    Abstract: It remains a challenge to develop effective hemostatic products in battlefield rescue for noncompressible massive hemorrhage. Some previous research had concentrated on the modification of different materials to improve the hemostasis ability of sponges. ...

    Abstract It remains a challenge to develop effective hemostatic products in battlefield rescue for noncompressible massive hemorrhage. Some previous research had concentrated on the modification of different materials to improve the hemostasis ability of sponges. Herein, to investigate the relationship between the taper of microchannels and hemostatic performance of porous sponges, gelatin methacryloyl-based sponges with designed conical microchannels and a disordered porous structure were prepared using the 3D printing method and freeze-drying technology. Experiments and theoretical model analysis demonstrated that the taper and distribution of microchannels in the sponge affected the water and blood absorption properties, as well as the expansion ability. In treatment of SD rat liver defect and SD rat liver perforation wound, GS-1 sponge with the taper (1/15) microchannels exhibited an excellent hemostatic effect with blood loss of 0.866 ± 0.093 g and a hemostasis time of 280 ± 10 s. Results showed that the hemostatic capacities of GelMA sponges were increased with the bottom diameter (taper) of conical microchannels. This is a potential strategy to develop designed taper sponges with designed taper microchannels for rapidly controlling hemorrhage.
    MeSH term(s) Rats ; Animals ; Rats, Sprague-Dawley ; Gelatin/pharmacology ; Gelatin/chemistry ; Hemostatics/pharmacology ; Hemostatics/therapeutic use ; Hemostatics/chemistry ; Hemorrhage/drug therapy
    Chemical Substances gelatin methacryloyl ; Gelatin (9000-70-8) ; Hemostatics
    Language English
    Publishing date 2023-03-17
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 2373-9878
    ISSN (online) 2373-9878
    DOI 10.1021/acsbiomaterials.3c00161
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Pd-NHC catalysed regioselective activation of B(3,6)-H of

    Yu, Jia-Wei / Zhang, Cai-Yan / Chass, Gregory A / Zhang, Jing-Xuan / Mu, Wei-Hua / Cao, Ke

    Dalton transactions (Cambridge, England : 2003)

    2023  Volume 52, Issue 30, Page(s) 10609–10620

    Abstract: Regioselective B-H activation ... ...

    Abstract Regioselective B-H activation of
    Language English
    Publishing date 2023-08-01
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/d3dt01432k
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Impacts of defects on the mechanical and thermal properties of SiC and GeC monolayers.

    Ren, Kai / Huang, Lei / Shu, Huabing / Zhang, Guoqiang / Mu, Weihua / Zhang, Huanping / Qin, Huasong / Zhang, Gang

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 47, Page(s) 32378–32386

    Abstract: Defect engineering has been considered as an effective way for controlling the heat transport properties of two-dimensional materials. In this work, the effects of point vacancies and grain boundaries on the mechanical and thermal performances of SiC and ...

    Abstract Defect engineering has been considered as an effective way for controlling the heat transport properties of two-dimensional materials. In this work, the effects of point vacancies and grain boundaries on the mechanical and thermal performances of SiC and GeC monolayers are investigated systematically by molecular dynamics calculations. The failure strength in SiC and GeC is decreased by introducing vacancies at room temperature, and the stress-strain relationship can be tuned significantly by different kinds of vacancies. When the grain boundary of 21.78° is applied, the maximal fracture strengths can be as large as 27.56% for SiC and 23.56% for GeC. Also, the thermal properties of the two monolayers show a remarkable dependence on the vacancies and grain boundaries. The high vacancy density in SiC and GeC can induce disordered heat flow and the C/Ge point defect is crucial for thermal conductivity regulation for the Si/GeC monolayer. More importantly, the SiC and GeC monolayers with a grain boundary of 5.09° show excellent interfacial thermal conductance. Our findings are of great importance in understanding SiC and GeC monolayers and seeking their potential applications.
    Language English
    Publishing date 2023-12-06
    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/d3cp04538b
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Electronic Effect-Guided, Palladium-Catalyzed Regioselective B-H Activation and Multistep Diarylation of

    Mu, Wei-Hua / Liu, Wen-Zhu / Cheng, Rui-Jiao / Fang, De-Cai

    ACS omega

    2019  Volume 4, Issue 1, Page(s) 465–474

    Abstract: Density functional theory calculations at IDSCRF-B3LYP/DZVP computational level were conducted on palladium-catalyzed regioselective B-H activation and diarylation ... ...

    Abstract Density functional theory calculations at IDSCRF-B3LYP/DZVP computational level were conducted on palladium-catalyzed regioselective B-H activation and diarylation of
    Language English
    Publishing date 2019-01-08
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.8b02654
    Database MEDical Literature Analysis and Retrieval System OnLINE

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