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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    Authors: Xiaobo Li; Jianbin Zhang; Nan Zhou; Hua Xu; +1 Authors

    Monolayer tungsten sulfide (WS 2 ), a desirable transition metal chalcogenide semiconductor material for the next generation of promising electronics and optoelectronics applications, has attracted great attention. However, the lack of understanding of the underlying growth mechanism in the chemical vapor deposition process inhibits the precise dimension control of WS 2 and its practical applications. Herein, we discovered that H 2 played an important role in the growth of WS 2 when tungsten trioxide (WO 3 ) was used as W precursor. It was found that a prereduction of WO 3 prior to the WS 2 growth is necessary, and the time to introduce H 2 into the growth system is crucial. The intermediate product of volatile W 18 O 49 contributed to the formation of single-crystal WS 2 only when the H 2 was introduced after the growth temperature reached 850 °C. The Gibbs free energy of the involved reactions was examined, and an intermediate-driven growth mechanism was proposed. The photodetector fabricated from the monolayer WS 2 exhibited a fast response speed and stable performance. A better understanding of the growth mechanism of WS 2 and the photodetector application demonstrated in this work offer guidelines for the study of other 2D materials.

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    ACS Applied Electronic Materials
    Article . 2021 . Peer-reviewed
    License: STM Policy #29
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      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
      ACS Applied Electronic Materials
      Article . 2021 . Peer-reviewed
      License: STM Policy #29
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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    Authors: Xiaobo Li; Jianbin Zhang; Nan Zhou; Hua Xu; +1 Authors

    Monolayer tungsten sulfide (WS 2 ), a desirable transition metal chalcogenide semiconductor material for the next generation of promising electronics and optoelectronics applications, has attracted great attention. However, the lack of understanding of the underlying growth mechanism in the chemical vapor deposition process inhibits the precise dimension control of WS 2 and its practical applications. Herein, we discovered that H 2 played an important role in the growth of WS 2 when tungsten trioxide (WO 3 ) was used as W precursor. It was found that a prereduction of WO 3 prior to the WS 2 growth is necessary, and the time to introduce H 2 into the growth system is crucial. The intermediate product of volatile W 18 O 49 contributed to the formation of single-crystal WS 2 only when the H 2 was introduced after the growth temperature reached 850 °C. The Gibbs free energy of the involved reactions was examined, and an intermediate-driven growth mechanism was proposed. The photodetector fabricated from the monolayer WS 2 exhibited a fast response speed and stable performance. A better understanding of the growth mechanism of WS 2 and the photodetector application demonstrated in this work offer guidelines for the study of other 2D materials.

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    ACS Applied Electronic Materials
    Article . 2021 . Peer-reviewed
    License: STM Policy #29
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      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
      ACS Applied Electronic Materials
      Article . 2021 . Peer-reviewed
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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/

    Additional file 1: Table S1. Base temperature, upper temperature limit and crop water needs used to calculate the season temperature and water balance index. Fig. S1 Comparisons between the observed and modeled yields. Fig. S2 Same as Fig. 4 but for the M3-GSOC dataset combination. Fig. S3 Same as Fig. 4 but for the SPAM-HWSD dataset combination. Fig. S4 Same as Fig. 4 but for the SPAM-GSOC dataset combination. Fig. S5 The potentials of additional SOC stock and yield improvement (the M3-HWSD dataset combination). Fig. S6 Same as Fig. S5 but for the M3-GSOC dataset combination. Fig. S7 Same as Fig. S5 but for the SPAM-HWSD dataset combination. Fig. S8 Same as Fig. S5 but for the SPAM-GSOC dataset combination. Fig. S9 Current N application rate and estimated inorganic N input savings. Fig. S10 Estimated regional crop production increase and inorganic N input savings in relation to estimated additional SOC build-up.

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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    Other literature type . 2021
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    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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      Other literature type . 2021
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      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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      Other literature type . 2021
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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/

    Additional file 1: Table S1. Base temperature, upper temperature limit and crop water needs used to calculate the season temperature and water balance index. Fig. S1 Comparisons between the observed and modeled yields. Fig. S2 Same as Fig. 4 but for the M3-GSOC dataset combination. Fig. S3 Same as Fig. 4 but for the SPAM-HWSD dataset combination. Fig. S4 Same as Fig. 4 but for the SPAM-GSOC dataset combination. Fig. S5 The potentials of additional SOC stock and yield improvement (the M3-HWSD dataset combination). Fig. S6 Same as Fig. S5 but for the M3-GSOC dataset combination. Fig. S7 Same as Fig. S5 but for the SPAM-HWSD dataset combination. Fig. S8 Same as Fig. S5 but for the SPAM-GSOC dataset combination. Fig. S9 Current N application rate and estimated inorganic N input savings. Fig. S10 Estimated regional crop production increase and inorganic N input savings in relation to estimated additional SOC build-up.

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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      image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    Authors: Xuewen Wang; Weiming Zhao; Wei Zhang; Ka Wai Wong; +3 Authors

    The inferior cycle lifespan and unsatisfactory energy density of traditional anode materials for sodium-ion batteries need to be improved toward actual application. Here, MOF-derived ultrafine ZnSe...

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    ACS Sustainable Chemistry & Engineering
    Article . 2021 . Peer-reviewed
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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    Authors: Xuewen Wang; Weiming Zhao; Wei Zhang; Ka Wai Wong; +3 Authors

    The inferior cycle lifespan and unsatisfactory energy density of traditional anode materials for sodium-ion batteries need to be improved toward actual application. Here, MOF-derived ultrafine ZnSe...

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    ACS Sustainable Chemistry & Engineering
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    Authors: Kang Wu; Jianyue Jiao; Na Li; Min Wang; +6 Authors

    Layered O3-phase LiNi0.8Co0.1Mn0.1O2 (NCM811) material has shown great potential for lithium-ion batteries (LIBs). However, capacity attenuation and irreversible phase transitions have been serious...

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    The Journal of Physical Chemistry C
    Article . 2021 . Peer-reviewed
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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    Authors: Kang Wu; Jianyue Jiao; Na Li; Min Wang; +6 Authors

    Layered O3-phase LiNi0.8Co0.1Mn0.1O2 (NCM811) material has shown great potential for lithium-ion batteries (LIBs). However, capacity attenuation and irreversible phase transitions have been serious...

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    The Journal of Physical Chemistry C
    Article . 2021 . Peer-reviewed
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    Authors: Jingyi Yang; Xiaoyuan Lin; Na Xing; Zhao Zhang; +3 Authors

    The continual spread of novel coronavirus disease 2019 (COVID-19) is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), posing a severe threat to the health worldwide. The main protease (Mpro, alias 3CLpro) of SARS-CoV-2 is a crucial enzyme for the maturation of viral particles and is a very attractive target for designing drugs to treat COVID-19. Here, we propose a multiple conformation-based virtual screening strategy to discover inhibitors that can target SARS-CoV-2 Mpro. Based on this strategy, nine Mpro structures and a protein mimetics library with 8960 commercially available compounds were prepared to carry out ensemble docking for the first time. Five of the nine structures are apo forms presented in different conformations, whereas the other four structures are holo forms complexed with different ligands. The surface plasmon resonance assay revealed that 6 out of 49 compounds had the ability to bind to SARS-CoV-2 Mpro. The fluorescence resonance energy transfer experiment showed that the biochemical half-maximal inhibitory concentration (IC50) values of the six compounds could hamper Mpro activities ranged from 0.69 ± 0.05 to 2.05 ± 0.92 μM. Evaluation of antiviral activity using the cell-based assay indicated that two compounds (Z1244904919 and Z1759961356) could strongly inhibit the cytopathic effect and reduce replication of the living virus in Vero E6 cells with the half-maximal effective concentrations (EC50) of 4.98 ± 1.83 and 8.52 ± 0.92 μM, respectively. The mechanism of the action for the two inhibitors were further elucidated at the molecular level by molecular dynamics simulation and subsequent binding free energy analysis. As a result, the discovered noncovalent reversible inhibitors with novel scaffolds are promising antiviral drug candidates, which may be used to develop the treatment of COVID-19.

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    Authors: Jingyi Yang; Xiaoyuan Lin; Na Xing; Zhao Zhang; +3 Authors

    The continual spread of novel coronavirus disease 2019 (COVID-19) is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), posing a severe threat to the health worldwide. The main protease (Mpro, alias 3CLpro) of SARS-CoV-2 is a crucial enzyme for the maturation of viral particles and is a very attractive target for designing drugs to treat COVID-19. Here, we propose a multiple conformation-based virtual screening strategy to discover inhibitors that can target SARS-CoV-2 Mpro. Based on this strategy, nine Mpro structures and a protein mimetics library with 8960 commercially available compounds were prepared to carry out ensemble docking for the first time. Five of the nine structures are apo forms presented in different conformations, whereas the other four structures are holo forms complexed with different ligands. The surface plasmon resonance assay revealed that 6 out of 49 compounds had the ability to bind to SARS-CoV-2 Mpro. The fluorescence resonance energy transfer experiment showed that the biochemical half-maximal inhibitory concentration (IC50) values of the six compounds could hamper Mpro activities ranged from 0.69 ± 0.05 to 2.05 ± 0.92 μM. Evaluation of antiviral activity using the cell-based assay indicated that two compounds (Z1244904919 and Z1759961356) could strongly inhibit the cytopathic effect and reduce replication of the living virus in Vero E6 cells with the half-maximal effective concentrations (EC50) of 4.98 ± 1.83 and 8.52 ± 0.92 μM, respectively. The mechanism of the action for the two inhibitors were further elucidated at the molecular level by molecular dynamics simulation and subsequent binding free energy analysis. As a result, the discovered noncovalent reversible inhibitors with novel scaffolds are promising antiviral drug candidates, which may be used to develop the treatment of COVID-19.

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    Authors: Itisha Dwivedi; Chandramouli Subramaniam;

    Soft graphitizable carbon-based multifunctional nanomaterials have found versatile applications ranging from energy storage to quantum computing. In contrast, their hard-carbon analogues have been poorly investigated from both fundamental and application-oriented perspectives. The predominant challenges have been (a) the lack of approaches to fabricate porous hard-carbons and (b) their thermally nongraphitizable nature, leading to inaccessibility for several potential applications. In this direction, we present design principles for fabrication of porous hard-carbon-based nanostructured carbon florets (NCFs) with a highly accessible surface area (∼936 m2/g), rivalling their soft-carbon counterparts. Subjecting such thermally stable hard-carbons to a synergistic combination of an electric field and Joule heating drives their transformation to free-standing macroscopic monoliths composed of onion-like carbons (OLCMs). This represents the first such structural transformation observed in sp2-based hard-carbon NCFs to sp2-networked OLCMs. Micro-Raman spectroscopy establishes the simultaneous increase in the intensity of D-, 2D-, and D + G-bands at 1341, 2712, and 2936 cm-1 and is correlated to the reorganization in the disordered graphitic domains of NCFs to curved concentric nested spheres in OLCMs. This therefore completely precludes the formation of a nanodiamond core that has been consistently observed in all previously reported OLCs. The Joule heating-driven formation of OLCMs is accompanied by ∼5700% enhancement in electrical conductivity that is brought about by the fusion of outermost graphitic shells of OLCs to result in monolithic OLC structures (OLCMs). The porous and inter-networked OLCMs exhibit an excellent adsorption-based capture of volatile organic compounds such as toluene at high efficiencies (∼99%) over a concentration range (0.22-1.86 ppm) that is relevant for direct applications such as smoke filters in cigarettes.

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    Authors: Itisha Dwivedi; Chandramouli Subramaniam;

    Soft graphitizable carbon-based multifunctional nanomaterials have found versatile applications ranging from energy storage to quantum computing. In contrast, their hard-carbon analogues have been poorly investigated from both fundamental and application-oriented perspectives. The predominant challenges have been (a) the lack of approaches to fabricate porous hard-carbons and (b) their thermally nongraphitizable nature, leading to inaccessibility for several potential applications. In this direction, we present design principles for fabrication of porous hard-carbon-based nanostructured carbon florets (NCFs) with a highly accessible surface area (∼936 m2/g), rivalling their soft-carbon counterparts. Subjecting such thermally stable hard-carbons to a synergistic combination of an electric field and Joule heating drives their transformation to free-standing macroscopic monoliths composed of onion-like carbons (OLCMs). This represents the first such structural transformation observed in sp2-based hard-carbon NCFs to sp2-networked OLCMs. Micro-Raman spectroscopy establishes the simultaneous increase in the intensity of D-, 2D-, and D + G-bands at 1341, 2712, and 2936 cm-1 and is correlated to the reorganization in the disordered graphitic domains of NCFs to curved concentric nested spheres in OLCMs. This therefore completely precludes the formation of a nanodiamond core that has been consistently observed in all previously reported OLCs. The Joule heating-driven formation of OLCMs is accompanied by ∼5700% enhancement in electrical conductivity that is brought about by the fusion of outermost graphitic shells of OLCs to result in monolithic OLC structures (OLCMs). The porous and inter-networked OLCMs exhibit an excellent adsorption-based capture of volatile organic compounds such as toluene at high efficiencies (∼99%) over a concentration range (0.22-1.86 ppm) that is relevant for direct applications such as smoke filters in cigarettes.

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    Authors: Angus W. Naylor (11502419); James D. Ford (6095315); Tristan Pearce (4620556); David Fawcett (11502422); +2 Authors

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    Authors: Angus W. Naylor (11502419); James D. Ford (6095315); Tristan Pearce (4620556); David Fawcett (11502422); +2 Authors

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    Authors: Sebastiano Carlo D’Angelo; Selene Cobo; Victor Tulus; Abhinandan Nabera; +3 Authors

    At present, the synthesis of ammonia through the Haber-Bosch (HB) process accounts for 1.2% of the global carbon emissions, representing roughly one-fourth of the global fossil consumption from the chemical industry, which creates a pressing need for alternative low-carbon synthesis routes. Analyzing seven essential planetary boundaries (PBs) for the safe operation of our planet, we find that the standard HB process is unsustainable as it vastly transgresses the climate change PB. In order to identify more responsible strategies from this integrated perspective, we assess the absolute sustainability level of 34 alternative routes where hydrogen (H-2) is supplied by steam methane reforming with carbon capture and storage, biomass gasification, or water electrolysis powered by various energy sources. We found that some of these scenarios could substantially reduce the global impact of fossil HB, yet alleviating the impact on climate change could critically exacerbate the impacts on other Earth-system processes. Furthermore, we identify that reducing the cost of electrolytic H-2 is the main avenue toward the economic appeal of the most sustainable routes. Our work highlights the need to embrace global impacts beyond climate change in the assessment of decarbonization routes of fossil chemicals. This approach enabled us to identify more suitable alternatives and associated challenges toward environmental and economically attractive ammonia synthesis. ACS Sustainable Chemistry & Engineering, 9 (29) ISSN:2168-0485

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    ACS Sustainable Chemistry & Engineering
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    Authors: Sebastiano Carlo D’Angelo; Selene Cobo; Victor Tulus; Abhinandan Nabera; +3 Authors

    At present, the synthesis of ammonia through the Haber-Bosch (HB) process accounts for 1.2% of the global carbon emissions, representing roughly one-fourth of the global fossil consumption from the chemical industry, which creates a pressing need for alternative low-carbon synthesis routes. Analyzing seven essential planetary boundaries (PBs) for the safe operation of our planet, we find that the standard HB process is unsustainable as it vastly transgresses the climate change PB. In order to identify more responsible strategies from this integrated perspective, we assess the absolute sustainability level of 34 alternative routes where hydrogen (H-2) is supplied by steam methane reforming with carbon capture and storage, biomass gasification, or water electrolysis powered by various energy sources. We found that some of these scenarios could substantially reduce the global impact of fossil HB, yet alleviating the impact on climate change could critically exacerbate the impacts on other Earth-system processes. Furthermore, we identify that reducing the cost of electrolytic H-2 is the main avenue toward the economic appeal of the most sustainable routes. Our work highlights the need to embrace global impacts beyond climate change in the assessment of decarbonization routes of fossil chemicals. This approach enabled us to identify more suitable alternatives and associated challenges toward environmental and economically attractive ammonia synthesis. ACS Sustainable Chemistry & Engineering, 9 (29) ISSN:2168-0485

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    ACS Sustainable Chemistry & Engineering
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    Wearable power supply devices and systems are important necessities for the emerging textile electronic applications. Current energy supply devices usually need more space than the device they power, and are often based on rigid and bulky materials, making them difficult to wear. Fabric-based batteries without any rigid electrical components are therefore ideal candidates to solve the problem of powering these devices. Printing technologies have greater potential in manufacturing lightweight and low-cost batteries with high areal capacity and generating high voltages which are crucial for electronic textile (e-textile) applications. In this review, we present various printing techniques, and battery chemistries applied for smart fabrics, and give a comparison between them in terms of their potential to power the next generation of electronic textiles. Series combinations of many of these printed and distributed battery cells, using electrically conducting threads, have demonstrated their ability to power different electronic devices with a specific voltage and current requirements. Therefore, the present review summarizes the chemistries and material components of several flexible and textile-based batteries, and provides an outlook for the future development of fabric-based printed batteries for wearable and electronic textile applications with enhanced level of DC voltage and current for long periods of time.

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    Science and Technology of Advanced Materials
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    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
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      Science and Technology of Advanced Materials
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    Wearable power supply devices and systems are important necessities for the emerging textile electronic applications. Current energy supply devices usually need more space than the device they power, and are often based on rigid and bulky materials, making them difficult to wear. Fabric-based batteries without any rigid electrical components are therefore ideal candidates to solve the problem of powering these devices. Printing technologies have greater potential in manufacturing lightweight and low-cost batteries with high areal capacity and generating high voltages which are crucial for electronic textile (e-textile) applications. In this review, we present various printing techniques, and battery chemistries applied for smart fabrics, and give a comparison between them in terms of their potential to power the next generation of electronic textiles. Series combinations of many of these printed and distributed battery cells, using electrically conducting threads, have demonstrated their ability to power different electronic devices with a specific voltage and current requirements. Therefore, the present review summarizes the chemistries and material components of several flexible and textile-based batteries, and provides an outlook for the future development of fabric-based printed batteries for wearable and electronic textile applications with enhanced level of DC voltage and current for long periods of time.

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    Science and Technology of Advanced Materials
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      Science and Technology of Advanced Materials
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    Authors: Laur, Celia; Corrado, Ann Marie; Grimshaw, Jeremy M.; Ivers, Noah;

    Additional file 1. Interview Guide.

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    Authors: Laur, Celia; Corrado, Ann Marie; Grimshaw, Jeremy M.; Ivers, Noah;

    Additional file 1. Interview Guide.

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    Authors: Xiaobo Li; Jianbin Zhang; Nan Zhou; Hua Xu; +1 Authors

    Monolayer tungsten sulfide (WS 2 ), a desirable transition metal chalcogenide semiconductor material for the next generation of promising electronics and optoelectronics applications, has attracted great attention. However, the lack of understanding of the underlying growth mechanism in the chemical vapor deposition process inhibits the precise dimension control of WS 2 and its practical applications. Herein, we discovered that H 2 played an important role in the growth of WS 2 when tungsten trioxide (WO 3 ) was used as W precursor. It was found that a prereduction of WO 3 prior to the WS 2 growth is necessary, and the time to introduce H 2 into the growth system is crucial. The intermediate product of volatile W 18 O 49 contributed to the formation of single-crystal WS 2 only when the H 2 was introduced after the growth temperature reached 850 °C. The Gibbs free energy of the involved reactions was examined, and an intermediate-driven growth mechanism was proposed. The photodetector fabricated from the monolayer WS 2 exhibited a fast response speed and stable performance. A better understanding of the growth mechanism of WS 2 and the photodetector application demonstrated in this work offer guidelines for the study of other 2D materials.

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    ACS Applied Electronic Materials
    Article . 2021 . Peer-reviewed
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      image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
      ACS Applied Electronic Materials
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    Authors: Xiaobo Li; Jianbin Zhang; Nan Zhou; Hua Xu; +1 Authors

    Monolayer tungsten sulfide (WS 2 ), a desirable transition metal chalcogenide semiconductor material for the next generation of promising electronics and optoelectronics applications, has attracted great attention. However, the lack of understanding of the underlying growth mechanism in the chemical vapor deposition process inhibits the precise dimension control of WS 2 and its practical applications. Herein, we discovered that H 2 played an important role in the growth of WS 2 when tungsten trioxide (WO 3 ) was used as W precursor. It was found that a prereduction of WO 3 prior to the WS 2 growth is necessary, and the time to introduce H 2 into the growth system is crucial. The intermediate product of volatile W 18 O 49 contributed to the formation of single-crystal WS 2 only when the H 2 was introduced after the growth temperature reached 850 °C. The Gibbs free energy of the involved reactions was examined, and an intermediate-driven growth mechanism was proposed. The photodetector fabricated from the monolayer WS 2 exhibited a fast response speed and stable performance. A better understanding of the growth mechanism of WS 2 and the photodetector application demonstrated in this work offer guidelines for the study of other 2D materials.

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
    ACS Applied Electronic Materials
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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/

    Additional file 1: Table S1. Base temperature, upper temperature limit and crop water needs used to calculate the season temperature and water balance index. Fig. S1 Comparisons between the observed and modeled yields. Fig. S2 Same as Fig. 4 but for the M3-GSOC dataset combination. Fig. S3 Same as Fig. 4 but for the SPAM-HWSD dataset combination. Fig. S4 Same as Fig. 4 but for the SPAM-GSOC dataset combination. Fig. S5 The potentials of additional SOC stock and yield improvement (the M3-HWSD dataset combination). Fig. S6 Same as Fig. S5 but for the M3-GSOC dataset combination. Fig. S7 Same as Fig. S5 but for the SPAM-HWSD dataset combination. Fig. S8 Same as Fig. S5 but for the SPAM-GSOC dataset combination. Fig. S9 Current N application rate and estimated inorganic N input savings. Fig. S10 Estimated regional crop production increase and inorganic N input savings in relation to estimated additional SOC build-up.

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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/

    Additional file 1: Table S1. Base temperature, upper temperature limit and crop water needs used to calculate the season temperature and water balance index. Fig. S1 Comparisons between the observed and modeled yields. Fig. S2 Same as Fig. 4 but for the M3-GSOC dataset combination. Fig. S3 Same as Fig. 4 but for the SPAM-HWSD dataset combination. Fig. S4 Same as Fig. 4 but for the SPAM-GSOC dataset combination. Fig. S5 The potentials of additional SOC stock and yield improvement (the M3-HWSD dataset combination). Fig. S6 Same as Fig. S5 but for the M3-GSOC dataset combination. Fig. S7 Same as Fig. S5 but for the SPAM-HWSD dataset combination. Fig. S8 Same as Fig. S5 but for the SPAM-GSOC dataset combination. Fig. S9 Current N application rate and estimated inorganic N input savings. Fig. S10 Estimated regional crop production increase and inorganic N input savings in relation to estimated additional SOC build-up.

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    Authors: Xuewen Wang; Weiming Zhao; Wei Zhang; Ka Wai Wong; +3 Authors

    The inferior cycle lifespan and unsatisfactory energy density of traditional anode materials for sodium-ion batteries need to be improved toward actual application. Here, MOF-derived ultrafine ZnSe...

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    ACS Sustainable Chemistry & Engineering
    Article . 2021 . Peer-reviewed
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    Authors: Xuewen Wang; Weiming Zhao; Wei Zhang; Ka Wai Wong; +3 Authors

    The inferior cycle lifespan and unsatisfactory energy density of traditional anode materials for sodium-ion batteries need to be improved toward actual application. Here, MOF-derived ultrafine ZnSe...

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    ACS Sustainable Chemistry & Engineering
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    Authors: Kang Wu; Jianyue Jiao; Na Li; Min Wang; +6 Authors

    Layered O3-phase LiNi0.8Co0.1Mn0.1O2 (NCM811) material has shown great potential for lithium-ion batteries (LIBs). However, capacity attenuation and irreversible phase transitions have been serious...

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    The Journal of Physical Chemistry C
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    Authors: Kang Wu; Jianyue Jiao; Na Li; Min Wang; +6 Authors

    Layered O3-phase LiNi0.8Co0.1Mn0.1O2 (NCM811) material has shown great potential for lithium-ion batteries (LIBs). However, capacity attenuation and irreversible phase transitions have been serious...

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    The Journal of Physical Chemistry C
    Article . 2021 . Peer-reviewed
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    Authors: Jingyi Yang; Xiaoyuan Lin; Na Xing; Zhao Zhang; +3 Authors

    The continual spread of novel coronavirus disease 2019 (COVID-19) is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), posing a severe threat to the health worldwide. The main protease (Mpro, alias 3CLpro) of SARS-CoV-2 is a crucial enzyme for the maturation of viral particles and is a very attractive target for designing drugs to treat COVID-19. Here, we propose a multiple conformation-based virtual screening strategy to discover inhibitors that can target SARS-CoV-2 Mpro. Based on this strategy, nine Mpro structures and a protein mimetics library with 8960 commercially available compounds were prepared to carry out ensemble docking for the first time. Five of the nine structures are apo forms presented in different conformations, whereas the other four structures are holo forms complexed with different ligands. The surface plasmon resonance assay revealed that 6 out of 49 compounds had the ability to bind to SARS-CoV-2 Mpro. The fluorescence resonance energy transfer experiment showed that the biochemical half-maximal inhibitory concentration (IC50) values of the six compounds could hamper Mpro activities ranged from 0.69 ± 0.05 to 2.05 ± 0.92 μM. Evaluation of antiviral activity using the cell-based assay indicated that two compounds (Z1244904919 and Z1759961356) could strongly inhibit the cytopathic effect and reduce replication of the living virus in Vero E6 cells with the half-maximal effective concentrations (EC50) of 4.98 ± 1.83 and 8.52 ± 0.92 μM, respectively. The mechanism of the action for the two inhibitors were further elucidated at the molecular level by molecular dynamics simulation and subsequent binding free energy analysis. As a result, the discovered noncovalent reversible inhibitors with novel scaffolds are promising antiviral drug candidates, which may be used to develop the treatment of COVID-19.

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    Authors: Jingyi Yang; Xiaoyuan Lin; Na Xing; Zhao Zhang; +3 Authors

    The continual spread of novel coronavirus disease 2019 (COVID-19) is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), posing a severe threat to the health worldwide. The main protease (Mpro, alias 3CLpro) of SARS-CoV-2 is a crucial enzyme for the maturation of viral particles and is a very attractive target for designing drugs to treat COVID-19. Here, we propose a multiple conformation-based virtual screening strategy to discover inhibitors that can target SARS-CoV-2 Mpro. Based on this strategy, nine Mpro structures and a protein mimetics library with 8960 commercially available compounds were prepared to carry out ensemble docking for the first time. Five of the nine structures are apo forms presented in different conformations, whereas the other four structures are holo forms complexed with different ligands. The surface plasmon resonance assay revealed that 6 out of 49 compounds had the ability to bind to SARS-CoV-2 Mpro. The fluorescence resonance energy transfer experiment showed that the biochemical half-maximal inhibitory concentration (IC50) values of the six compounds could hamper Mpro activities ranged from 0.69 ± 0.05 to 2.05 ± 0.92 μM. Evaluation of antiviral activity using the cell-based assay indicated that two compounds (Z1244904919 and Z1759961356) could strongly inhibit the cytopathic effect and reduce replication of the living virus in Vero E6 cells with the half-maximal effective concentrations (EC50) of 4.98 ± 1.83 and 8.52 ± 0.92 μM, respectively. The mechanism of the action for the two inhibitors were further elucidated at the molecular level by molecular dynamics simulation and subsequent binding free energy analysis. As a result, the discovered noncovalent reversible inhibitors with novel scaffolds are promising antiviral drug candidates, which may be used to develop the treatment of COVID-19.

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    Authors: Itisha Dwivedi; Chandramouli Subramaniam;

    Soft graphitizable carbon-based multifunctional nanomaterials have found versatile applications ranging from energy storage to quantum computing. In contrast, their hard-carbon analogues have been poorly investigated from both fundamental and application-oriented perspectives. The predominant challenges have been (a) the lack of approaches to fabricate porous hard-carbons and (b) their thermally nongraphitizable nature, leading to inaccessibility for several potential applications. In this direction, we present design principles for fabrication of porous hard-carbon-based nanostructured carbon florets (NCFs) with a highly accessible surface area (∼936 m2/g), rivalling their soft-carbon counterparts. Subjecting such thermally stable hard-carbons to a synergistic combination of an electric field and Joule heating drives their transformation to free-standing macroscopic monoliths composed of onion-like carbons (OLCMs). This represents the first such structural transformation observed in sp2-based hard-carbon NCFs to sp2-networked OLCMs. Micro-Raman spectroscopy establishes the simultaneous increase in the intensity of D-, 2D-, and D + G-bands at 1341, 2712, and 2936 cm-1 and is correlated to the reorganization in the disordered graphitic domains of NCFs to curved concentric nested spheres in OLCMs. This therefore completely precludes the formation of a nanodiamond core that has been consistently observed in all previously reported OLCs. The Joule heating-driven formation of OLCMs is accompanied by ∼5700% enhancement in electrical conductivity that is brought about by the fusion of outermost graphitic shells of OLCs to result in monolithic OLC structures (OLCMs). The porous and inter-networked OLCMs exhibit an excellent adsorption-based capture of volatile organic compounds such as toluene at high efficiencies (∼99%) over a concentration range (0.22-1.86 ppm) that is relevant for direct applications such as smoke filters in cigarettes.

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    ACS Materials Au
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    Authors: Itisha Dwivedi; Chandramouli Subramaniam;

    Soft graphitizable carbon-based multifunctional nanomaterials have found versatile applications ranging from energy storage to quantum computing. In contrast, their hard-carbon analogues have been poorly investigated from both fundamental and application-oriented perspectives. The predominant challenges have been (a) the lack of approaches to fabricate porous hard-carbons and (b) their thermally nongraphitizable nature, leading to inaccessibility for several potential applications. In this direction, we present design principles for fabrication of porous hard-carbon-based nanostructured carbon florets (NCFs) with a highly accessible surface area (∼936 m2/g), rivalling their soft-carbon counterparts. Subjecting such thermally stable hard-carbons to a synergistic combination of an electric field and Joule heating drives their transformation to free-standing macroscopic monoliths composed of onion-like carbons (OLCMs). This represents the first such structural transformation observed in sp2-based hard-carbon NCFs to sp2-networked OLCMs. Micro-Raman spectroscopy establishes the simultaneous increase in the intensity of D-, 2D-, and D + G-bands at 1341, 2712, and 2936 cm-1 and is correlated to the reorganization in the disordered graphitic domains of NCFs to curved concentric nested spheres in OLCMs. This therefore completely precludes the formation of a nanodiamond core that has been consistently observed in all previously reported OLCs. The Joule heating-driven formation of OLCMs is accompanied by ∼5700% enhancement in electrical conductivity that is brought about by the fusion of outermost graphitic shells of OLCs to result in monolithic OLC structures (OLCMs). The porous and inter-networked OLCMs exhibit an excellent adsorption-based capture of volatile organic compounds such as toluene at high efficiencies (∼99%) over a concentration range (0.22-1.86 ppm) that is relevant for direct applications such as smoke filters in cigarettes.

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    Authors: Angus W. Naylor (11502419); James D. Ford (6095315); Tristan Pearce (4620556); David Fawcett (11502422); +2 Authors

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    Authors: Angus W. Naylor (11502419); James D. Ford (6095315); Tristan Pearce (4620556); David Fawcett (11502422); +2 Authors

    (DOCX)

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    Authors: Sebastiano Carlo D’Angelo; Selene Cobo; Victor Tulus; Abhinandan Nabera; +3 Authors

    At present, the synthesis of ammonia through the Haber-Bosch (HB) process accounts for 1.2% of the global carbon emissions, representing roughly one-fourth of the global fossil consumption from the chemical industry, which creates a pressing need for alternative low-carbon synthesis routes. Analyzing seven essential planetary boundaries (PBs) for the safe operation of our planet, we find that the standard HB process is unsustainable as it vastly transgresses the climate change PB. In order to identify more responsible strategies from this integrated perspective, we assess the absolute sustainability level of 34 alternative routes where hydrogen (H-2) is supplied by steam methane reforming with carbon capture and storage, biomass gasification, or water electrolysis powered by various energy sources. We found that some of these scenarios could substantially reduce the global impact of fossil HB, yet alleviating the impact on climate change could critically exacerbate the impacts on other Earth-system processes. Furthermore, we identify that reducing the cost of electrolytic H-2 is the main avenue toward the economic appeal of the most sustainable routes. Our work highlights the need to embrace global impacts beyond climate change in the assessment of decarbonization routes of fossil chemicals. This approach enabled us to identify more suitable alternatives and associated challenges toward environmental and economically attractive ammonia synthesis. ACS Sustainable Chemistry & Engineering, 9 (29) ISSN:2168-0485

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    ACS Sustainable Chemistry & Engineering
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    Authors: Sebastiano Carlo D’Angelo; Selene Cobo; Victor Tulus; Abhinandan Nabera; +3 Authors

    At present, the synthesis of ammonia through the Haber-Bosch (HB) process accounts for 1.2% of the global carbon emissions, representing roughly one-fourth of the global fossil consumption from the chemical industry, which creates a pressing need for alternative low-carbon synthesis routes. Analyzing seven essential planetary boundaries (PBs) for the safe operation of our planet, we find that the standard HB process is unsustainable as it vastly transgresses the climate change PB. In order to identify more responsible strategies from this integrated perspective, we assess the absolute sustainability level of 34 alternative routes where hydrogen (H-2) is supplied by steam methane reforming with carbon capture and storage, biomass gasification, or water electrolysis powered by various energy sources. We found that some of these scenarios could substantially reduce the global impact of fossil HB, yet alleviating the impact on climate change could critically exacerbate the impacts on other Earth-system processes. Furthermore, we identify that reducing the cost of electrolytic H-2 is the main avenue toward the economic appeal of the most sustainable routes. Our work highlights the need to embrace global impacts beyond climate change in the assessment of decarbonization routes of fossil chemicals. This approach enabled us to identify more suitable alternatives and associated challenges toward environmental and economically attractive ammonia synthesis. ACS Sustainable Chemistry & Engineering, 9 (29) ISSN:2168-0485

    image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Smithsonian figsharearrow_drop_down
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    ACS Sustainable Chemistry & Engineering
    Article . 2021 . Peer-reviewed
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    Article . 2021
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    Wearable power supply devices and systems are important necessities for the emerging textile electronic applications. Current energy supply devices usually need more space than the device they power, and are often based on rigid and bulky materials, making them difficult to wear. Fabric-based batteries without any rigid electrical components are therefore ideal candidates to solve the problem of powering these devices. Printing technologies have greater potential in manufacturing lightweight and low-cost batteries with high areal capacity and generating high voltages which are crucial for electronic textile (e-textile) applications. In this review, we present various printing techniques, and battery chemistries applied for smart fabrics, and give a comparison between them in terms of their potential to power the next generation of electronic textiles. Series combinations of many of these printed and distributed battery cells, using electrically conducting threads, have demonstrated their ability to power different electronic devices with a specific voltage and current requirements. Therefore, the present review summarizes the chemistries and material components of several flexible and textile-based batteries, and provides an outlook for the future development of fabric-based printed batteries for wearable and electronic textile applications with enhanced level of DC voltage and current for long periods of time.

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    Science and Technology of Advanced Materials
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      Science and Technology of Advanced Materials
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    Wearable power supply devices and systems are important necessities for the emerging textile electronic applications. Current energy supply devices usually need more space than the device they power, and are often based on rigid and bulky materials, making them difficult to wear. Fabric-based batteries without any rigid electrical components are therefore ideal candidates to solve the problem of powering these devices. Printing technologies have greater potential in manufacturing lightweight and low-cost batteries with high areal capacity and generating high voltages which are crucial for electronic textile (e-textile) applications. In this review, we present various printing techniques, and battery chemistries applied for smart fabrics, and give a comparison between them in terms of their potential to power the next generation of electronic textiles. Series combinations of many of these printed and distributed battery cells, using electrically conducting threads, have demonstrated their ability to power different electronic devices with a specific voltage and current requirements. Therefore, the present review summarizes the chemistries and material components of several flexible and textile-based batteries, and provides an outlook for the future development of fabric-based printed batteries for wearable and electronic textile applications with enhanced level of DC voltage and current for long periods of time.

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    Science and Technology of Advanced Materials
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    Authors: Laur, Celia; Corrado, Ann Marie; Grimshaw, Jeremy M.; Ivers, Noah;

    Additional file 1. Interview Guide.

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  • image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
    Authors: Laur, Celia; Corrado, Ann Marie; Grimshaw, Jeremy M.; Ivers, Noah;

    Additional file 1. Interview Guide.

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