期刊
COORDINATION CHEMISTRY REVIEWS
卷 307, 期 -, 页码 211-236出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.ccr.2015.08.001
关键词
Metal-organic framework; Molecular simulation; Computational chemistry; Theoretical chemistry; Quantum chemistry; Molecular dynamics
资金
- PSL Research University
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various properties, either at the quantum chemical level or through classical molecular simulation. We discuss the methods for the prediction of crystal structures, geometrical properties and large-scale screening of hypothetical MOFs, as well as their thermal and mechanical properties. A separate section deals with the simulation of adsorption of fluids and fluid mixtures in MOFs. (C) 2015 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据