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  1. Article ; Online: DFT study of common anions adsorption at graphene surface due to anion-π interaction.

    Xiaozhen, Fan / Xing, Liu / Zhenglin, He / Kaiyuan, Zhu / Guosheng, Shi

    Journal of molecular modeling

    2022  Volume 28, Issue 8, Page(s) 225

    Abstract: Using density functional theory (DFT) calculations, we researched the different anions adsorption on the graphene and found that anions can be stably adsorbed on the graphene surface due to the anion-π interaction. The adsorption energy decreased as the ... ...

    Abstract Using density functional theory (DFT) calculations, we researched the different anions adsorption on the graphene and found that anions can be stably adsorbed on the graphene surface due to the anion-π interaction. The adsorption energy decreased as the order of HPO
    Language English
    Publishing date 2022-07-20
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-022-05218-4
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Enhancement of the Water Affinity of Histidine by Zinc and Copper Ions

    Yongshun Song / Jing Zhan / Minyue Li / Hongwei Zhao / Guosheng Shi / Minghong Wu / Haiping Fang

    International Journal of Molecular Sciences, Vol 23, Iss 3957, p

    2022  Volume 3957

    Abstract: Histidine (His) is widely involved in the structure and function of biomolecules. Transition-metal ions, such as Zn 2+ and Cu 2+ , widely exist in biological environments, and they are crucial to many life-sustaining physiological processes. Herein, by ... ...

    Abstract Histidine (His) is widely involved in the structure and function of biomolecules. Transition-metal ions, such as Zn 2+ and Cu 2+ , widely exist in biological environments, and they are crucial to many life-sustaining physiological processes. Herein, by employing density function calculations, we theoretically show that the water affinity of His can be enhanced by the strong cation–π interaction between His and Zn 2+ and Cu 2+ . Further, the solubility of His is experimentally demonstrated to be greatly enhanced in ZnCl 2 and CuCl 2 solutions. The existence of cation–π interaction is demonstrated by fluorescence, ultraviolet (UV) spectroscopy and nuclear magnetic resonance (NMR) experiments. These findings are of great importance for the bioavailability of aromatic drugs and provide new insight for understanding the physiological functions of transition metal ions.
    Keywords solubility ; aromatic amino acids ; cation–π interaction ; transition-metal ions ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
    Subject code 333
    Language English
    Publishing date 2022-04-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: DFT study of common anions adsorption at graphene surface due to anion-π interaction

    Xiaozhen, Fan / Xing, Liu / Zhenglin, He / Kaiyuan, Zhu / Guosheng, Shi

    J Mol Model 2022, v. 28, no. 8, p. 225

    2022  , Page(s) 225

    Abstract: Using density functional theory (DFT) calculations, we researched the different anions adsorption on the graphene and found that anions can be stably adsorbed on the graphene surface due to the anion-π interaction. The adsorption energy decreased as the ... ...

    Abstract Using density functional theory (DFT) calculations, we researched the different anions adsorption on the graphene and found that anions can be stably adsorbed on the graphene surface due to the anion-π interaction. The adsorption energy decreased as the order of HPO₄²– > SO₄²– > F– > CH₃COO– > ClO₃– > NO₃– > ClO₄– > SCN– > Cl– > Br–. The adsorption energy markedly increased as the valence of anion increased from negative monovalence (< -20 kcal/mol) to negative bivalence (> -40 kcal/mol). The energy decomposition analysis (EDA) showed that anion-π interaction is mainly induced by orbital effect. This work provides new insights for understanding Hofmeister effect at graphene interface from the molecular level and indicates that the anion-π interaction cannot be ignored at the interface, especially for the substrate with π-electron-rich carbon–based nanomaterials.
    Keywords adsorption ; density functional theory ; energy ; graphene ; models ; nanomaterials
    Language English
    Dates of publication 2022-08
    Size p. 225
    Publishing place Springer Berlin Heidelberg
    Document type Article ; Online
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-022-05218-4
    Database NAL-Catalogue (AGRICOLA)

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  4. Article ; Online: Single‐Atom Catalyst Aggregates

    Xiaodong Meng / Xing Liu / Xueying Fan / Xin Chen / Shang Chen / Yongqiang Meng / Manyun Wang / Ji Zhou / Song Hong / Lei Zheng / Guosheng Shi / Christopher W. Bielawski / Jianxin Geng

    Advanced Science, Vol 9, Iss 3, Pp n/a-n/a (2022)

    Size‐Matching is Critical to Electrocatalytic Performance in Sulfur Cathodes

    2022  

    Abstract: Abstract Electrocatalysis is critical to the performance displayed by sulfur cathodes. However, the constituent electrocatalysts and the sulfur reactants have vastly different molecular sizes, which ultimately restrict electrocatalysis efficiency and ... ...

    Abstract Abstract Electrocatalysis is critical to the performance displayed by sulfur cathodes. However, the constituent electrocatalysts and the sulfur reactants have vastly different molecular sizes, which ultimately restrict electrocatalysis efficiency and hamper device performance. Herein, the authors report that aggregates of cobalt single‐atom catalysts (SACs) attached to graphene via porphyrins can overcome the challenges associated with the catalyst/reactant size mismatch. Atomic‐resolution transmission electron microscopy and X‐ray absorption spectroscopy measurements show that the Co atoms present in the SAC aggregates exist as single atoms with spatially resolved dimensions that are commensurate the sulfur species found in sulfur cathodes and thus fully accessible to enable 100% atomic utilization efficiency in electrocatalysis. Density functional theory calculations demonstrate that the Co SAC aggregates can interact with the sulfur species in a synergistic manner that enhances the electrocatalytic effect and promote the performance of sulfur cathodes. For example, Li–S cells prepared from the Co SAC aggregates exhibit outstanding capacity retention (i.e., 505 mA h g–1 at 0.5 C after 600 cycles) and excellent rate capability (i.e., 648 mA h g−1 at 6 C). An ultrahigh area specific capacity of 12.52 mA h cm−2 is achieved at a high sulfur loading of 11.8 mg cm–2.
    Keywords aggregates ; electrocatalysis ; graphene ; Li–S batteries ; single atom catalysts (SACs) ; Science ; Q
    Subject code 540 ; 541
    Language English
    Publishing date 2022-01-01T00:00:00Z
    Publisher Wiley
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: Unexpected large impact of small charges on surface frictions with similar wetting properties

    Chunlei Wang / Haijun Yang / Xian Wang / Chonghai Qi / Mengyang Qu / Nan Sheng / Rongzheng Wan / Yusong Tu / Guosheng Shi

    Communications Chemistry, Vol 3, Iss 1, Pp 1-

    2020  Volume 7

    Abstract: The interface friction on solid surfaces is generally regarded as consistent with the wetting behaviour. Here the authors use molecular dynamics simulations and experiments to show that a small surface charge difference causes a change in the solid/water ...

    Abstract The interface friction on solid surfaces is generally regarded as consistent with the wetting behaviour. Here the authors use molecular dynamics simulations and experiments to show that a small surface charge difference causes a change in the solid/water friction coefficient of over an order of magnitude, while the contact angles stay similar.
    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2020-02-01T00:00:00Z
    Publisher Nature Publishing Group
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article: Sharing of Na+ by Three −COO– Groups at Deprotonated Carboxyl-Terminated Self-Assembled Monolayer-Charged Aqueous Interface

    Liu, Xing / Chuanshan Tian / Gang Huang / Guosheng Shi / Haiping Fang / Kuan-Kan Hu / Nan Sheng / Y. Ron Shen / Yu-Chieh Wen

    Journal of physical chemistry. 2018 Apr. 06, v. 122, no. 16

    2018  

    Abstract: By combining theoretical calculations and experimental observations, we show that Na+ can be shared by three charged −COO– groups of the deprotonated carboxyl-terminated self-assembled monolayers in aqueous solution at lipid–aqueous interface. This is ... ...

    Abstract By combining theoretical calculations and experimental observations, we show that Na+ can be shared by three charged −COO– groups of the deprotonated carboxyl-terminated self-assembled monolayers in aqueous solution at lipid–aqueous interface. This is similar to the sharing structure of Na+ usually found in crystals. Notably, this ionic configuration leads to a hydroxyl orientation distribution of interfacial water molecules, showing a maximum toward the bulk solution, in addition to the maximum toward the charged surface expected based on the structure of one-to-one ion-pair formation between Na+ and −COO–. Our results provide new insights for a better understanding of electrochemically and biologically related charged interfaces at the molecular level and should be helpful to design the nanodevices and bioinspired human-made nanomaterials.
    Keywords aqueous solutions ; crystals ; electrochemistry ; nanomaterials ; physical chemistry ; sodium
    Language English
    Dates of publication 2018-0406
    Size p. 9111-9116.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1932-7455
    DOI 10.1021/acs.jpcc.8b02065
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  7. Article: Comparison between digital PCR and real-time PCR in detection of Salmonella typhimurium in milk

    Wang, Meng / Feng Shi / Guosheng Shi / Jianhua Zhu / Jun Li / Junjie Yang / Lei Zhang / Ranran Wang / Sheng Xing / Shengnan Huo / Zhongtao Gai

    International journal of food microbiology. 2018 Feb. 02, v. 266

    2018  

    Abstract: As a kind of zero-tolerance foodborne pathogens, Salmonella typhimurium poses a great threat to quality of food products and public health. Hence, rapid and efficient approaches to identify Salmonella typhimurium are urgently needed. Combined with PCR ... ...

    Abstract As a kind of zero-tolerance foodborne pathogens, Salmonella typhimurium poses a great threat to quality of food products and public health. Hence, rapid and efficient approaches to identify Salmonella typhimurium are urgently needed. Combined with PCR and fluorescence technique, real-time PCR (qPCR) and digital PCR (ddPCR) are regarded as suitable tools for detecting foodborne pathogens. To compare the effect between qPCR and ddPCR in detecting Salmonella typhimurium, a series of nucleic acid, pure strain culture and spiking milk samples were applied and the resistance to inhibitors referred in this article as well. Compared with qPCR, ddPCR exhibited more sensitive (10−4ng/μl or 102cfu/ml) and less pre-culturing time (saving 2h). Moreover, ddPCR had stronger resistance to inhibitors than qPCR, yet absolute quantification hardly performed when target's concentration over 1ng/μl or 106cfu/ml. This study provides an alternative strategy in detecting foodborne Salmonella typhimurium.
    Keywords fluorescence ; food pathogens ; foods ; milk ; nucleic acids ; public health ; quantitative polymerase chain reaction ; Salmonella Typhimurium ; zero tolerance
    Language English
    Dates of publication 2018-0202
    Size p. 251-256.
    Publishing place Elsevier B.V.
    Document type Article
    ZDB-ID 87122-9
    ISSN 1879-3460 ; 0168-1605
    ISSN (online) 1879-3460
    ISSN 0168-1605
    DOI 10.1016/j.ijfoodmicro.2017.12.011
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