@article {LI2023410,
	title = {Environmental theoretical calculation for non-periodic systems},
	journal = {Trends in Chemistry},
	volume = {5},
	number = {6},
	year = {2023},
	pages = {410-414},
	abstract = {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.},
	keywords = {contaminant, environmental chemistry, non-periodic system, Theoretical calculation, water chemistry},
	issn = {2589-5974},
	doi = {http://doi.org/10.1016/j.trechm.2023.03.009},
	url = {http://www.sciencedirect.com/science/article/pii/S2589597423000904},
	author = {Li, Fan and Borthwick, Alistair GL and Liu, Wen}
}