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作者:WenwenZhao , FengHui Tian , Xiaobin Wang ...
来源:[J].Journal of Computational Science & Engineering, 2013, Vol.4, pp.170-177ACSS
摘要:Densityfunctional theory (DFT) calculations are used tocharacterize the doping effect of S, N elementssubstituting for oxygen in anatase TiO2. Three cases, including pure, S-doped and N-dopedTiO2, were treated. For the two doping cases, DFTcalculations show that the doping elemen...
作者:Juan Du , Huanxiang Liu and Xiaojun Yao
来源:[J].Journal of Computational Science & Engineering, 2014, Vol.13, pp.471-479ACSS
摘要:T hec-Jun N-terminal kinase 3 (JNK3) has been shown tomediate neuronal apoptosis, which makes inhibiting thisisoform a promising therapeutic target forneurodegenerative diseases. Due to the high sequencesimilarity among the JNK isoforms and fellow MAP kinasefamily member p38, exp...
作者:RuixueSong , Fucheng Song , Lianhua Cui ...
来源:[J].Journal of Computational Science & Engineering, 2015, Vol.19, pp.618-624ACSS
摘要:In this study, a nonlinear quantitativestructure–activity relationship model for the predictionof the IC50 of 6-alkenylamides of 4-anilinothieno [2,3-d] pyrimidine as epidermal growth factor receptor (EGFR)inhibitors was developed by the Gene ExpressionProgramming (GEP). Thi...
作者:Pei Feng Tianshu Chu
来源:[J].Journal of Computational Science & Engineering, 2011, Vol.1, pp.17-21ACSS
摘要:Using the quasiclassical trajectory (QCT) method, wetheoretically study the reaction F+HCl→HF+Cl on theDHTSN potential energy surface (PES). Thedistributions of product rovibroational state andthe distributions of and are calcula- ted. Theresults show that the most populated...
作者:GuangyuPeng
来源:[J].Journal of Computational Science & Engineering, 2016, Vol.24, pp.714-717ACSS
摘要:"Flipped classroom" teaching model has become the focusof global education, but design and splice issues ofactivities before, during and after class in "Flippedclassroom" are rarely reported. For the critical issueof the implementation of "Flipped Classroom Model", thisarticle ex...
作者:Xuan Xu , Feng Luan , Huitao Liu ...
来源:[J].Journal of Computational Science & Engineering, 2011, Vol.2, pp.69-78ACSS
摘要:Quantitative structure-property relationship (QSPR) models, which could predict odor threshold of aliphatic alcohols, were developed by applying chemical descriptors computed with quantum chemical PM3 algorithm and using linear and nonlinear method, respectively. Both of the mode...
作者:HaotianDeng , Xianshu Wang , Junyuan Xiang ...
来源:[J].Journal of Computational Science & Engineering, 2016, Vol.22, pp.685-689ACSS
摘要:Prediction on a newly-established tourist site orcommercial property is usually difficult due to the lackof historical data and the problem of finding a similarcomparison counterpart. Shanghai Disneyland Resort isopenning soon and has attracted huge attention fromgeneral public, ...
作者:CongGong , Fenghui Tian , Rong Wu ...
来源:[J].Journal of Computational Science & Engineering, 2017, Vol.28, pp.806-809ACSS
摘要:Using the five-parameter Morse potential (5-MP forshort) of interaction between an adatom and metalsurface cluster, the adsorption of an O atom on Cu (510)surface was studied. The data of adsorption sites,adsorption geometry, binding energy and eigenvibration,etc., for an O atom ...
作者:Hui Zhao and Fengjian Zhang
来源:[J].Journal of Computational Science & Engineering, 2013, Vol.7, pp.282-286ACSS
摘要:UsingBell function and the generalized three dimensionalPauli operators, a set of Bell inequalities classifyingthe entanglement of triqutrit mixed states is presented.These inequalities can distinguish fully separable andbi-separable states. Moreover we present a quantum upperbou...
作者:Manpo Li and Lunkang Tao
来源:[J].Journal of Computational Science & Engineering, 2014, Vol.13, pp.480-484ACSS
摘要:With3G communication technology developing rapidly,there is an organic combination—relay station, whichgets the various wireless techniques together andmakes a seamless connection system to meet futuremarket demand. For the situation of the mountaindistrict, after the diffra...

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