科研之友
微信
新浪微博
Facebook
分享链接
摘要
The interest of scientists in nanostructures has been increased in the last years and proper methods for their assessment are needed. In silico methods found their usefulness in the replacement of experimental evaluation and are successfully used as efficient alternatives for estimation and prediction of compound's properties or activities. In this paper, it is shown that a Quantitative Structure-Property Relationship method is proper to be applied also on nanostructures. Based on computational experiment, several models to describe the total strain energy of C-42 fullerene isomers were obtained and their characteristics are presented. Furthermore, the best performing model obtained on C-42 fullerene isomers was validated on C-40 fullerene isomers.
- 出版日期2016
