Environmental theoretical calculation for non-periodic systems

被引：24
作者：
Li, Fan [1 ]
Borthwick, Alistair G. L. [2 ,3 ]
Liu, Wen [1 ]
机构：
[1] Peking Univ, Coll Environm Sci & Engn, Key Lab Water & Sediment Sci, Minist Educ, Beijing 100871, Peoples R China
[2] Univ Edinburgh, Inst Infrastruct & Environm, Sch Engn, Kings Bldg, Edinburgh EH9 3JL, Scotland
[3] Univ Plymouth, Sch Engn Comp & Math, Plymouth PL4 8AA, England
来源：
TRENDS IN CHEMISTRY | 2023年 / 5卷 / 06期
基金：
中国国家自然科学基金;
关键词：
Compendex;
D O I：
10.1016/j.trechm.2023.03.009
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Environmental theoretical calculation aims to use computer simulation to assist in solving environmental problems. Herein, we present the guiding principles of environmental theoretical calculation for non-periodic systems. A summary is given of recent progress towards the use of environmental theoretical calculation to reveal the degradation/transformation mechanisms of contaminants in reactions.
引用
收藏
页码：410 / 414
页数：5
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