QSPR study of mineral crystal lattice energy based on gene expression programming

被引：0
|
作者：
Zhang Y. [1 ]
Dai W. [1 ]
Cheng Z. [1 ]
机构：
[1] Institute of Applied Chemistry, China West Normal University, Nanchong
来源：
International Journal of Digital Content Technology and its Applications | 2010年 / 4卷 / 03期
关键词：
Gene expression programming; Mineral crystal lattice energy; Quantitative structure-property relationship;
D O I：
10.4156/jdcta.vol4.issue3.3
中图分类号：
学科分类号：
摘要：
In this study, gene expression programming (GEP), a novel genetic algorithm, is used to develop quantitative model as potential screening mechanism for mineral crystal lattice energy for the first time. Eight descriptors, including ionic radius, charges, effective nuclear charges and principal quantum number, are selected to establish this model. A nonlinear quantitative structure-property relationship (QSPR) model based on GEP has been built and its predicted coefficient (R2) is 0.9912. This study has provided a new and effective method for the research of mineral crystal lattice energy.
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页码：35 / 42
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