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A quasi-SMILES based QSPR Approach towards the prediction of adsorption energy of Ziegler − Natta catalysts for propylene polymerization 基于准smile的预测丙烯聚合Ziegler - Natta催化剂吸附能的QSPR方法
Materials Discovery Pub Date : 2016-08-01 DOI: 10.1016/J.MD.2016.12.003
P. Achary, S. Begum, A. Toropova, A. Toropov
{"title":"A quasi-SMILES based QSPR Approach towards the prediction of adsorption energy of Ziegler − Natta catalysts for propylene polymerization","authors":"P. Achary, S. Begum, A. Toropova, A. Toropov","doi":"10.1016/J.MD.2016.12.003","DOIUrl":"https://doi.org/10.1016/J.MD.2016.12.003","url":null,"abstract":"","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"187 1","pages":"22-28"},"PeriodicalIF":0.0,"publicationDate":"2016-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85694568","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 9
Formulation, optimization, characterization and in-vitro drug release kinetics of atenolol loaded PLGA nanoparticles using 33 factorial design for oral delivery 口服阿替洛尔PLGA纳米颗粒的配方、优化、表征和体外释药动力学研究
Materials Discovery Pub Date : 2016-08-01 DOI: 10.1016/j.md.2016.12.002
Vibha Chourasiya, Sarvesh Bohrey, Archna Pandey
{"title":"Formulation, optimization, characterization and in-vitro drug release kinetics of atenolol loaded PLGA nanoparticles using 33 factorial design for oral delivery","authors":"Vibha Chourasiya,&nbsp;Sarvesh Bohrey,&nbsp;Archna Pandey","doi":"10.1016/j.md.2016.12.002","DOIUrl":"https://doi.org/10.1016/j.md.2016.12.002","url":null,"abstract":"<div><p><span>This work was aimed to formulate the atenolol loaded PLGA nanoparticles through optimizing formulation variables using 3</span><sup>3</sup><span> factorial design. FTIR studies were performed to examine the interaction between the excipients used. These nanoparticles were characterized by size, shape, zeta potential, % drug entrapment efficiency, process yield and in-vitro drug release behavior. Different kinetics models were used to analyze the in-vitro drug release data. Preferred formulation showed particle size 192.6</span> <!-->±<!--> <!-->3.5<!--> <!-->nm, PDI 0.234<!--> <!-->±<!--> <!-->0.008, −32.4<!--> <!-->mV zeta potential, drug entrapment efficiency 71.65<!--> <!-->±<!--> <!-->1.8% and 78.32<!--> <!-->±<!--> <span>1.1% process yield. TEM results showed that these nanoparticles were spherical in shape and follow the Korsmeyer-Peppas model.</span></p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"5 ","pages":"Pages 1-13"},"PeriodicalIF":0.0,"publicationDate":"2016-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2016.12.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72081817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 36
Converted white light emitting diodes from Ce3+ doping of alkali earth sulfide phosphors 碱土硫化物荧光粉Ce3+掺杂转换白光二极管
Materials Discovery Pub Date : 2016-06-01 DOI: 10.1016/j.md.2016.09.002
D.N. Game , N.B. Ingale , S.K. Omanwar
{"title":"Converted white light emitting diodes from Ce3+ doping of alkali earth sulfide phosphors","authors":"D.N. Game ,&nbsp;N.B. Ingale ,&nbsp;S.K. Omanwar","doi":"10.1016/j.md.2016.09.002","DOIUrl":"https://doi.org/10.1016/j.md.2016.09.002","url":null,"abstract":"<div><p>Polycrystalline CaS:Ce<sup>3+</sup> and SrS:Ce<sup>3+</sup><span><span> phosphors were successfully synthesized via the carbo-thermal reduction method. The XRD patterns of prepared phosphors were well matched with ICDD files and </span>surface morphology<span> of prepared phosphors were found to be in sub micron range. Photoluminescence emission spectra of CaS:Ce</span></span><sup>3+</sup> and SrS:Ce<sup>3+</sup> exhibits green and blue broad band emissions centered at 504<!--> <!-->nm and 477<!--> <!-->nm respectively. The concentration quenching phenomena was observed for prepared phosphors. CIE coordinates of Ce<sup>3+</sup> doped CaS and SrS phosphors were calculated. The critical transfer distance (Rc) is calculated by equation proposed by Blasse. Thus prepared phosphors are suitable for pc-WLED.</p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"4 ","pages":"Pages 1-7"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2016.09.002","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72080269","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
COMBO: An efficient Bayesian optimization library for materials science COMBO：一个有效的材料科学贝叶斯优化库
Materials Discovery Pub Date : 2016-06-01 DOI: 10.1016/j.md.2016.04.001
Tsuyoshi Ueno , Trevor David Rhone , Zhufeng Hou , Teruyasu Mizoguchi , Koji Tsuda
{"title":"COMBO: An efficient Bayesian optimization library for materials science","authors":"Tsuyoshi Ueno ,&nbsp;Trevor David Rhone ,&nbsp;Zhufeng Hou ,&nbsp;Teruyasu Mizoguchi ,&nbsp;Koji Tsuda","doi":"10.1016/j.md.2016.04.001","DOIUrl":"https://doi.org/10.1016/j.md.2016.04.001","url":null,"abstract":"<div><p>In many subfields of chemistry and physics, numerous attempts have been made to accelerate scientific discovery using data-driven experimental design algorithms. Among them, Bayesian optimization has been proven to be an effective tool. A standard implementation (e.g., scikit-learn), however, can accommodate only small training data. We designed an efficient protocol for Bayesian optimization that employs Thompson sampling, random feature maps, one-rank Cholesky update and automatic hyperparameter tuning, and implemented it as an open-source python library called COMBO (COMmon Bayesian Optimization library). Promising results using COMBO to determine the atomic structure of a crystalline interface are presented. COMBO is available at <span>https://github.com/tsudalab/combo</span><svg><path></path></svg>.</p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"4 ","pages":"Pages 18-21"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2016.04.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72080271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 227
Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies 生态影响研究中碳纳米管吸收有机污染物的纳米qspr模型评价
Materials Discovery Pub Date : 2016-06-01 DOI: 10.1016/J.MD.2016.03.003
A. Toropova, A. Toropov
{"title":"Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies","authors":"A. Toropova, A. Toropov","doi":"10.1016/J.MD.2016.03.003","DOIUrl":"https://doi.org/10.1016/J.MD.2016.03.003","url":null,"abstract":"","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"5 1","pages":"22-28"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74943589","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies 用于生态影响研究的碳纳米管吸收有机污染物的纳米QSPR模型的评估
Materials Discovery Pub Date : 2016-06-01 DOI: 10.1016/j.md.2016.03.003
Alla P. Toropova, Andrey A. Toropov
{"title":"Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies","authors":"Alla P. Toropova,&nbsp;Andrey A. Toropov","doi":"10.1016/j.md.2016.03.003","DOIUrl":"https://doi.org/10.1016/j.md.2016.03.003","url":null,"abstract":"<div><p><span>Adsorption of organic contaminants on carbon nanotubes is a critical ecological criterion. Consequently, a predictive model for this endpoint is useful from the point of view of ecological risk assessment. Quantitative Structure–Property Relationships (QSPRs) built by the CORAL software package (</span><span>http://www.insilico.eu/coral</span><svg><path></path></svg>) are used to develop predictive models for adsorption (log<!--> <em>K</em><sub>∞</sub>) of organic contaminants by multi-walled carbon nanotubes (MWCNTs). The statistical characteristics of a CORAL model for external validation are: <em>n</em> <!-->=<!--> <!-->30; <em>r</em><sup>2</sup> <!-->=<!--> <!-->0.8878; and RMSE<!--> <!-->=<!--> <!-->0.475 (mg/g). The probabilistic scheme of the definition of the domain of applicability for the CORAL models are suggested and the practical aspects of using the CORAL software are discussed.</p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"4 ","pages":"Pages 22-28"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2016.03.003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72080257","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 6
COMBO: An efficient Bayesian optimization library for materials science COMBO:一个高效的材料科学贝叶斯优化库
Materials Discovery Pub Date : 2016-06-01 DOI: 10.1016/J.MD.2016.04.001
Tsuyoshi Ueno, T. Rhone, Z. Hou, T. Mizoguchi, Koji Tsuda
{"title":"COMBO: An efficient Bayesian optimization library for materials science","authors":"Tsuyoshi Ueno, T. Rhone, Z. Hou, T. Mizoguchi, Koji Tsuda","doi":"10.1016/J.MD.2016.04.001","DOIUrl":"https://doi.org/10.1016/J.MD.2016.04.001","url":null,"abstract":"","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"95 1","pages":"18-21"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79049521","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 225
Converted white light emitting diodes from Ce3+ doping of alkali earth sulfide phosphors 由Ce3+掺杂碱土硫化物荧光粉制成的转换白光二极管
Materials Discovery Pub Date : 2016-06-01 DOI: 10.1016/J.MD.2016.09.002
D. Game, N. B. Ingale, S. Omanwar
{"title":"Converted white light emitting diodes from Ce3+ doping of alkali earth sulfide phosphors","authors":"D. Game, N. B. Ingale, S. Omanwar","doi":"10.1016/J.MD.2016.09.002","DOIUrl":"https://doi.org/10.1016/J.MD.2016.09.002","url":null,"abstract":"","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"1 1","pages":"1-7"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76122790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 11
Effect of EGTA and metal induced polymorphic selectivity of calcium carbonate scale on copper and aluminum EGTA和金属诱导的碳酸钙垢对铜和铝的多晶选择性影响
Materials Discovery Pub Date : 2016-06-01 DOI: 10.1016/J.MD.2016.09.001
K. Palanisamy, K. S. Raj, M. Devi, V. Subramanian
{"title":"Effect of EGTA and metal induced polymorphic selectivity of calcium carbonate scale on copper and aluminum","authors":"K. Palanisamy, K. S. Raj, M. Devi, V. Subramanian","doi":"10.1016/J.MD.2016.09.001","DOIUrl":"https://doi.org/10.1016/J.MD.2016.09.001","url":null,"abstract":"","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"36 1","pages":"8-17"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73589429","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Effect of EGTA and metal induced polymorphic selectivity of calcium carbonate scale on copper and aluminum EGTA和金属诱导碳酸钙垢对铜和铝的多态性选择性的影响
Materials Discovery Pub Date : 2016-06-01 DOI: 10.1016/j.md.2016.09.001
K. Palanisamy, K. Sanjiv Raj, M. Nirmala Devi, V.K. Subramanian
{"title":"Effect of EGTA and metal induced polymorphic selectivity of calcium carbonate scale on copper and aluminum","authors":"K. Palanisamy,&nbsp;K. Sanjiv Raj,&nbsp;M. Nirmala Devi,&nbsp;V.K. Subramanian","doi":"10.1016/j.md.2016.09.001","DOIUrl":"https://doi.org/10.1016/j.md.2016.09.001","url":null,"abstract":"<div><p><span>Crystallization behavior and polymorphism of calcium carbonate scale deposited from its sludge on aluminum and copper substrates in the presence of ethylene glycol-O,Oʼ-bis(2-aminoethyl)-</span><em>N</em>,<em>N</em>,<em>N</em>ʼ,<em>N</em>ʼ-tetraacetic acid (EGTA) as a chelating agent/scale inhibitor was investigated. The experiments were carried out at 60 and 100<!--> <span>°C and the samples were characterized by XRD, FTIR and SEM techniques. The data revealed that at 100</span> <span>°C only calcite was found in the presence of copper, whereas with aluminum a ternary mixture containing calcite, aragonite and vaterite resulted. The data revealed that the polymorphic composition of CaCO</span><sub>3</sub> was influenced by metal present in the system.</p></div>","PeriodicalId":100888,"journal":{"name":"Materials Discovery","volume":"4 ","pages":"Pages 8-17"},"PeriodicalIF":0.0,"publicationDate":"2016-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.md.2016.09.001","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72080270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 5
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