Framework crystal structure solution by simulated annealing : test application to known zeolite structures
Framework crystal structure solution by simulated annealing : test application to known zeolite structures
复制标题
通过模拟退火得到框架晶体结构：对已知沸石结构的测试应用
DOI：
10.1021/ja00044a035
复制
发表时间：
1992
影响因子：
15
通讯作者：
J. Newsam
中科院分区：
文献类型：
--
作者：
M. Deem;J. Newsam
通过模拟退火法对沸石骨架晶体结构的直接、实空间求解已经被探索作为传统的粉末衍射或建模方法的替代方法。详细介绍了该方法及其在预测已知沸石骨架结构中的成功应用。作为该方法的输入的数据是单胞尺寸、对称性和骨架密度
Direct, real-space solution of zeolite framework crystal structures by simulated annealing has been explored as an alternative to conventional powder diffraction or model-building methods. The method, as well as its success in predicting the framework structures of known zeolites, is described in detail. Data taken as input to the method are unit cell dimensions, symmetry, and framework density