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Eslam Pourbasheer,Alireza Banaei,Reza Aalizadeh,Mohammad Reza Ganjali,Parviz Norouzi,Javad Shadmanesh,Constantinos Methenitis 한국공업화학회 2015 Journal of Industrial and Engineering Chemistry Vol.21 No.1
Quantitative structure property relationship study of Fullerene derivatives was studied to predict thepower conversion efficiency of compounds as polymer solar cell acceptors. The data set was split into thetraining and test set by employing hierarchal cluster technique. The most relevant descriptors wereselected using the genetic algorithm (GA) method. The predictive ability of the constructed model wasevaluated using Y-randomization test, cross-validation and test set compounds. The GA–MLR model wasbuilt based on six molecular descriptors, and it revealed appropriate statistical results. The resultssuggested that some quantum-chemical descriptors play significant effects on increasing the PCE values.