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Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 2, Pages 152-167 doi: 10.1007/s11705-021-2060-z
Keywords: molecular property quantum mechanics quantitative structure-property relationship heat of reaction
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
Keywords: dye photolysis half-life quantitative structure-property relationship continuous-flow stepwise multiple
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
Keywords: photolysis polychlorinated biphenyls (PCBs) quantitative structure-property relationships (QSPRs) quantum
Latest advances in ionic liquids promoted synthesis and application of advanced biomass materials
Frontiers of Chemical Science and Engineering 2023, Volume 17, Issue 7, Pages 798-816 doi: 10.1007/s11705-023-2316-x
Keywords: biomass materials functional materials ionic liquids synthesis structure-property relationship
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
● Properties and performance relationship of CSBT photocatalyst were
Keywords: Black TiO2 Core-shell structure Property-performance relationship Agro-industrial effluent
Wang Dianzuo,Yao Guocheng
Strategic Study of CAE 2011, Volume 13, Issue 3, Pages 4-11
Keywords: mineral processing flotation reagents structure and property molecular design
Engineering the Thermoelectrical Properties of PEDOT:PSS by Alkali Metal Ion Effect Article
Jingjin Dong, Jian Liu, Xinkai Qiu, Ryan Chiechi, L. Jan Anton Koster, Giuseppe Portale
Engineering 2021, Volume 7, Issue 5, Pages 647-654 doi: 10.1016/j.eng.2021.02.011
Engineering the electrical properties of poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) holds great potential for various applications such as sensors, thermoelectric (TE) generators, and hole transport layers in solar cells. Various strategies have been applied to achieve optimal electrical properties, including base solution post-treatments. However, the working mechanism and the exact details of the structural transformations induced by base post-treatments are still unclear. In this work, we present a comparative study on the post-treatment effects of using three common and green alkali base solutions: namely LiOH, NaOH, and KOH. The structural modifications induced in the film by the base post-treatments are studied by techniques including atomic force microscopy, grazingincidence
wide-angle X-ray scattering, ultraviolet–visible–near-infrared spectroscopy, and attenuated total reflectance Fourier-transform infrared spectroscopy. Base-induced structural modifications are responsible for an improvement in the TE power factor of the films, which depends on the basic solution used. The results are explained on the basis of the different affinity between the alkali cations and the PSS chains, which determines PEDOT dedoping. The results presented here shed light on the structural reorganization occurring in PEDOT:PSS when exposed to high-pH solutions and may serve as inspiration to create future pH-/ion-responsive devices for various applications.
Keywords: PEDOT:PSS Thermoelectric properties Alkali base solutions Post-treatment Structure-property relationship
Frontiers of Environmental Science & Engineering 2021, Volume 15, Issue 5, doi: 10.1007/s11783-021-1394-6
• Effect of converting ozonation to E-peroxone was studied on pharmaceutical removal.
Keywords: Ozone Electro-peroxone Wastewater Quantitative structure activity relationship Advanced oxidation
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
Keywords: quantitative structure-activity relationship (QSAR) models photodegradation persistent organic pollutants
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
Keywords: >-sitosteryl fatty acid esters dipalmitoyl phosphatidylcholine Langmuir monolayer condensing effect structure-activityrelationship
Stress-strain relationship with soil structural parameters of collapse loess
SHAO Shengjun, LONG Jiyong, YU Qinggao
Frontiers of Structural and Civil Engineering 2008, Volume 2, Issue 2, Pages 151-160 doi: 10.1007/s11709-008-0020-z
Keywords: hardening shearing expansion unsaturated structural property mathematical expression
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
5-Substituted benzylidene 3-acylthiotetronic acids are antifungal. A series of 3-acylthiotetronic acid derivatives with varying substitutions at the 5-position were designed, synthesized, and characterized, based on the binding pose of 3-acyl thiolactone with the protein C171Q KasA. Fungicidal activities of these compounds were screened against Valsa Mali, Curvularia lunata, Fusarium graminearum, and Fusarium oxysporum f. sp. lycopersici. Most target compounds exhibited excellent fungicidal activities against target fungi at the concentration of 50 μg·mL−1. Compounds 11c and 11i displayed the highest activity with a broad spectrum. The median effective concentration (EC50) values of 11c and 11i were 1.9–10.7 and 3.1–7.8 μg·mL−1, respectively, against the tested fungi, while the EC50 values of the fungicides azoxystrobin, carbendazim, and fluopyram were respectively 0.30, 4.22, and > 50 μg·mL−1 against V. Mali; 6.7, 41.7, and 0.18 μg·mL−1 against C. lunata; 22.4, 0.42, and 0.43 μg·mL−1 against F. graminearum; and 4.3, 0.12, and > 50 μg·mL−1 against F. oxysporum f. sp. Lycopersici. The structures and activities of the target compounds against C. lunata were analyzed to obtain a statistically significant comparative molecular field analysis (CoMFA) model with high prediction abilities (q2 = 0.9816, r2 = 0.8060), and its reliability was verified. The different substituents on the benzylidene at the 5-position had significant effects on the activity, while the introduction of a halogen atom at the benzene ring of benzylidene was able to improve the activity against the tested fungi.
Keywords: 3-Acylthiotetronic acid Fungicide Quantitative structure-activity relationship Antifungal activity
Effects of Structure of Opening Hole in Gas Distributor on Drying Property for Fluidized Bed Drier
Liu Wei,Tang Wencheng
Strategic Study of CAE 2006, Volume 8, Issue 2, Pages 47-50
The gas distributor, as an important part of fluidized bed drier, can directly affect the drying propertyFor comparing the hydromechanics and heat transfer property of inert particles fluidized bed drier betweenThe experimental results show that the structure of opening hole in gas distributor has a dual effect
Keywords: gas distributor structure with opening hole inert particles fluidized bed drying property
Relationship of Structure and Stability in Emulsion Explosvie
Wang Xuguang,Shen Yingfeng
Strategic Study of CAE 2000, Volume 2, Issue 2, Pages 24-29
Through the study on structure, this paper systematically analysed various factors affecting stability
Keywords: emulsion explosives structure stability
Modeling process-structure-property relationships for additive manufacturing
Wentao YAN, Stephen LIN, Orion L. KAFKA, Cheng YU, Zeliang LIU, Yanping LIAN, Sarah WOLFF, Jian CAO, Gregory J. WAGNER, Wing Kam LIU
Frontiers of Mechanical Engineering 2018, Volume 13, Issue 4, Pages 482-492 doi: 10.1007/s11465-018-0505-y
This paper presents our latest work on comprehensive modeling of process-structure-property relationshipsTo illustrate the process-structure relationship, the multi-scale multi-physics process modeling startsTo link structure and properties, a high-efficiency mechanistic model, self-consistent clustering analyses
Keywords: additive manufacturing thermal fluid flow data mining material modeling
Title Author Date Type Operation
A computational toolbox for molecular property prediction based on quantum mechanics and quantitativestructure-property relationship
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
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
Latest advances in ionic liquids promoted synthesis and application of advanced biomass materials
Journal Article
Property-performance relationship of core-shell structured black TiO photocatalyst for environmental
Journal Article
A dream of flotation reagents—study on relationship between structure and property of flotation reagents
Wang Dianzuo,Yao Guocheng
Journal Article
Engineering the Thermoelectrical Properties of PEDOT:PSS by Alkali Metal Ion Effect
Jingjin Dong, Jian Liu, Xinkai Qiu, Ryan Chiechi, L. Jan Anton Koster, Giuseppe Portale
Journal Article
Identification of resistant pharmaceuticals in ozonation using QSAR modeling and their fate in electro-peroxone process
Journal Article
Predictive models on photolysis and photoinduced toxicity of persistent organic chemicals
Qing ZHANG
Journal Article
Mapping the structure-activity relationship of
Worawan PANPIPAT, Hasene KESKIN, Zheng GUO
Journal Article
Stress-strain relationship with soil structural parameters of collapse loess
SHAO Shengjun, LONG Jiyong, YU Qinggao
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
Effects of Structure of Opening Hole in Gas Distributor on Drying Property for Fluidized Bed Drier
Liu Wei,Tang Wencheng
Journal Article
Relationship of Structure and Stability in Emulsion Explosvie
Wang Xuguang,Shen Yingfeng
Journal Article