%0 Journal Article
%J Trends in Chemistry
%D 2023
%T Environmental theoretical calculation for non-periodic systems
%A Li, Fan
%A Borthwick, Alistair GL
%A Liu, Wen
%K contaminant
%K environmental chemistry
%K non-periodic system
%K Theoretical calculation
%K water chemistry
%X 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.
%B Trends in Chemistry
%V 5
%P 410-414
%G eng
%U http://www.sciencedirect.com/science/article/pii/S2589597423000904
%R http://doi.org/10.1016/j.trechm.2023.03.009