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A computational toolbox for molecular property prediction based on quantum mechanics and quantitativestructure-property relationship

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2,   Pages 152-167 doi: 10.1007/s11705-021-2060-z

Abstract: In this paper, a framework combining quantum mechanics and quantitative structure-property relationshipis established for fast molecular property predictions, such as activity coefficient, and so forth.pseudo experimental data), which are stored in a database and further provided for the developments of quantitativestructure-property relationship methods for fast predictions of properties in the third step.

Keywords： molecular property     quantum mechanics     quantitative structure-property relationship     heat of reaction    

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Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process

Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 5, doi: 10.1007/s11783-021-1394-6

Abstract:

• Effect of converting ozonation to E-peroxone was studied on pharmaceutical removal.

Keywords： Ozone     Electro-peroxone     Wastewater     Quantitative structure activity relationship     Advanced oxidation    

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Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

Frontiers of Chemical Science and Engineering 2015, Volume 9, Issue 1,   Pages 105-113 doi: 10.1007/s11705-015-1502-x

Abstract: The phase behavior of twelve synthesized -sitosteryl fatty acid esters with acyl moieties with different chain lengths (C2:0-C18:0) and different degrees of unsaturation (C18:1-C18:3) were investigated in pure and mixed Langmuir monolayers with phospholipids. The surface-pressure isotherms showed that short chain -sitosteryl fatty acid esters gave smaller mean molecular areas and had decreased monolayer stability and the long chain steryl esters did not produce collapsed plateaus. All the steryl esters displayed strong condensing effects, but there was a pronounced structural dependency: medium chain esters (C8 and C10) were less efficient than short and long chain esters. Atomic force microscopy imaging demonstrated that monolayers mixed with dipalmitoyl phosphatidylcholine (DPPC) displayed both DPPC-rich and steryl lipid-rich domains. However, the height and area differences between the two phases and the roughness and morphologic patterns were very dependent on the steryl lipid concentrations as well as the length, the degree of unsaturation and the molecular conformations of the acyl segments. These findings not only provide a better understanding of the interactions between phytosteryl hydrophobic derivatives and biomembranes, but also may be of general use for the design and engineering of phytosterol structural derivations for specific food and pharmaceutical applications.

Keywords： >-sitosteryl fatty acid esters     dipalmitoyl phosphatidylcholine     Langmuir monolayer     condensing effect     structure-activityrelationship    

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Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

Frontiers of Environmental Science & Engineering 2013, Volume 7, Issue 6,   Pages 803-814 doi: 10.1007/s11783-013-0547-7

Abstract: Quantitative structure-activity relationship (QSAR) models that relate photodegradation kinetics or photoinduced

Keywords： quantitative structure-activity relationship (QSAR) models     photodegradation     persistent organic pollutants    

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Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

Frontiers of Environmental Science & Engineering 2011, Volume 5, Issue 4,   Pages 505-511 doi: 10.1007/s11783-011-0318-2

Abstract: Quantitative structure-property relationship (QSPR) models were developed for prediction of photolysis

Keywords： photolysis     polychlorinated biphenyls (PCBs)     quantitative structure-property relationships (QSPRs)     quantum    

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Estimation of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitativestructure-property relationship

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

Frontiers of Environmental Science & Engineering 2014, Volume 8, Issue 5,   Pages 683-692 doi: 10.1007/s11783-014-0680-y

Abstract: A quantitative structure-property relationship (QSPR) study was carried out using 21 descriptors based

Keywords： dye     photolysis half-life     quantitative structure-property relationship     continuous-flow     stepwise multiple    

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Synthesis, Characterization, and Antifungal Evaluation of Thiolactomycin Derivatives Article

Pei Lv, Yiliang Chen, Dawei Wang, Xiangwei Wu, Qing X. Li, Rimao Hua

Engineering 2020, Volume 6, Issue 5,   Pages 560-568 doi: 10.1016/j.eng.2019.10.016

Abstract: Compounds 11c and 11i displayed the highest activity with a broad spectrum.The different substituents on the benzylidene at the 5-position had significant effects on the activitywhile the introduction of a halogen atom at the benzene ring of benzylidene was able to improve the activity

Keywords： 3-Acylthiotetronic acid     Fungicide     Quantitative structure-activity relationship     Antifungal activity    

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Synthesis and

Wen Zhao, Jiahua Xing, Tianming Xu, Weili Peng, Xinghai Liu

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 3,   Pages 363-368 doi: 10.1007/s11705-016-1595-x

Abstract: The bioassay results showed these fluorine-containing pyrazole carboxamides have a weak fungicidal activitybut some of them exhibit a good nematocidal activity against .

Keywords： fluorinated pyrazole carboxamide     synthesis     nematocidal activity     structure and activity relationship    

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Effects of preparation methods on the activity of CuO/CeO

Huanhuan Shang, Xiaoman Zhang, Jing Xu, Yifan Han

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 4,   Pages 603-612 doi: 10.1007/s11705-017-1661-z

Abstract: promote the reduction of CuO to Cu species at the Cu-Ce interface, leading to its highest catalytic activityby the mechanical mixing method due to the separate phases of CuO and CeO , resulting in its lowest activity

Keywords： CuO/CeO2     CO oxidation     interfaces     structure-performance relationship     active sites    

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Synthesis, insecticidal activities and DFT study of pyrimidin-4-amine derivatives containing the 1,2,4-oxadiazole motif

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 7,   Pages 1090-1100 doi: 10.1007/s11705-021-2091-5

Abstract: The insecticidal activity results indicated that some of them possessed excellent insecticidal activityThese compounds exhibited no activity against the insects Aphis medicagini and TetranychusThe structure- insecticidal activity relationships are discussed.

Keywords： synthesis     pyrimidin-4-amine derivatives     1     2     4-oxadiazole     insecticidal activity     structure-activityrelationship    

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Studies on QSAR of metalloporphyrin catalysts in the oxidation of cyclohexane to adipic acid

CHEN Yixia, SHE Yuanbin, XU Jing, LI Yan

Frontiers of Chemical Science and Engineering 2007, Volume 1, Issue 2,   Pages 155-161 doi: 10.1007/s11705-007-0029-1

Abstract: The QSAR models for each concerned metalloporphyrin were established, where the catalytic activity wasThe above results demonstrated that the proposed structure-activity relationship model could be appliedto design some new metalloporphyrin catalysts, and to predict their catalytic activity in cyclohexane

Keywords： cyclohexane     concerned metalloporphyrin     structure-activity relationship     metal-nitrogen     oxidation    

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QUANTITATIVE STUDY ON ANTI-PEST ACTIVITY OF NATURAL PRODUCTS BASED ON VISUALIZATION FRAMEWORK OF KNOWLEDGE

Frontiers of Agricultural Science and Engineering 2023, Volume 10, Issue 2,   Pages 306-332 doi: 10.15302/J-FASE-2023488

Abstract:

● Using visual analysis to predict the trend of natural product pest resistance.

Keywords： anti-pest activity     crop protection     insect pest     natural product     visual analysis    

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Comparative genotoxicity of water processed by three drinking water treatment plants with different water treatment procedures

Ting Zhang, Heze Liu, Yiyuan Zhang, Wenjun Sun, Xiuwei Ao

Frontiers of Environmental Science & Engineering 2020, Volume 14, Issue 3, doi: 10.1007/s11783-020-1214-4

Abstract: genotoxicity was evaluated by an umu test, and the acute and chronic toxicity was analyzed through Ecological Structure- Activity Relationship (ECOSAR).

Keywords： Drinking water     Treatment process     Genotoxicity     Umu test     Ecological Structure-Activity Relationship    

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Catalytic activity of noble metal nanoparticles toward hydrodechlorination: influence of catalyst electronicstructure and nature of adsorption

Man ZHANG,Feng HE,Dongye ZHAO

Frontiers of Environmental Science & Engineering 2015, Volume 9, Issue 5,   Pages 888-896 doi: 10.1007/s11783-015-0774-1

Abstract: surface area normalized reaction rate constant, , showed a systematic dependence on the electronic structure

Keywords： catalytic hydrodechlorination     electronic structure     metal nanoparticles     reaction mechanisms    

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Property-performance relationship of core-shell structured black TiO photocatalyst for environmental

Frontiers of Environmental Science & Engineering 2023, Volume 17, Issue 9, doi: 10.1007/s11783-023-1711-3

Abstract:

● Properties and performance relationship of CSBT photocatalyst were

Keywords： Black TiO2     Core-shell structure     Property-performance relationship     Agro-industrial effluent    

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Title Author Date Type Operation

A computational toolbox for molecular property prediction based on quantum mechanics and quantitativestructure-property relationship

Journal Article

Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process

Journal Article

Mapping the structure-activity relationship of

Worawan PANPIPAT, Hasene KESKIN, Zheng GUO

Journal Article

Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals

Qing ZHANG

Journal Article

Application of quantum chemical descriptors into quantitative structure-property relationship models

Yueping BAO, Qiuying HUANG, Wenlong WANG, Jiangjie XU, Fan JIANG, Chenghong FENG

Journal Article

Estimation of photolysis half-lives of dyes in a continuous-flow system with the aid of quantitativestructure-property relationship

Davoud BEIKNEJAD,Mohammad Javad CHAICHI

Journal Article

Synthesis, Characterization, and Antifungal Evaluation of Thiolactomycin Derivatives

Pei Lv, Yiliang Chen, Dawei Wang, Xiangwei Wu, Qing X. Li, Rimao Hua

Journal Article

Synthesis and

Wen Zhao, Jiahua Xing, Tianming Xu, Weili Peng, Xinghai Liu

Journal Article

Effects of preparation methods on the activity of CuO/CeO

Huanhuan Shang, Xiaoman Zhang, Jing Xu, Yifan Han

Journal Article

Synthesis, insecticidal activities and DFT study of pyrimidin-4-amine derivatives containing the 1,2,4-oxadiazole motif

Journal Article

Studies on QSAR of metalloporphyrin catalysts in the oxidation of cyclohexane to adipic acid

CHEN Yixia, SHE Yuanbin, XU Jing, LI Yan

Journal Article

QUANTITATIVE STUDY ON ANTI-PEST ACTIVITY OF NATURAL PRODUCTS BASED ON VISUALIZATION FRAMEWORK OF KNOWLEDGE

Journal Article

Comparative genotoxicity of water processed by three drinking water treatment plants with different water treatment procedures

Ting Zhang, Heze Liu, Yiyuan Zhang, Wenjun Sun, Xiuwei Ao

Journal Article

Catalytic activity of noble metal nanoparticles toward hydrodechlorination: influence of catalyst electronicstructure and nature of adsorption

Man ZHANG,Feng HE,Dongye ZHAO

Journal Article

Property-performance relationship of core-shell structured black TiO photocatalyst for environmental

Journal Article