A biased Monte Carlo scheme for zeolite structure solution

被引：244

作者：

Falcioni, M ^{[1
]}

Deem, MW ^{[1
]}

机构：

[1] Univ Calif Los Angeles, Dept Chem Engn, Los Angeles, CA 90095 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 03期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1063/1.477812

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We describe a new, biased Monte Carlo scheme to determine the crystal structures of zeolites from powder diffraction data. We test the method on all publicly known zeolite materials, with success in all cases. We show that the method of parallel tempering is a powerful supplement to the biased Monte Carlo. (C) 1999 American Institute of Physics. [S0021-9606(99)50503-5].

引用

页码：1754 / 1766

页数：13

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