Environmental theoretical calculation for non-periodic systems

Fan Li; Alistair G.L. Borthwick; Wen Liu

doi:10.1016/j.trechm.2023.03.009

Environmental theoretical calculation for non-periodic systems

Fan Li, Alistair G.L. Borthwick, Wen Liu^*

^*Corresponding author for this work

School of Engineering, Computing and Mathematics

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English
Pages (from-to)	410-414
Number of pages	0
Journal	Trends in Chemistry
Volume	5
Issue number	6
Early online date	7 Jun 2023
DOIs	https://doi.org/10.1016/j.trechm.2023.03.009
Publication status	Published - 7 Jun 2023

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title = "Environmental theoretical calculation for non-periodic systems",

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.",

author = "Fan Li and Borthwick, {Alistair G.L.} and Wen Liu",

year = "2023",

month = jun,

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T1 - Environmental theoretical calculation for non-periodic systems

AU - Li, Fan

AU - Borthwick, Alistair G.L.

AU - Liu, Wen

PY - 2023/6/7

Y1 - 2023/6/7

N2 - 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.

AB - 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.

UR - https://pearl.plymouth.ac.uk/context/secam-research/article/1587/viewcontent/Manuscript.pdf

U2 - 10.1016/j.trechm.2023.03.009

DO - 10.1016/j.trechm.2023.03.009

M3 - Article

SN - 2589-5974

VL - 5

SP - 410

EP - 414

JO - Trends in Chemistry

JF - Trends in Chemistry

IS - 6

ER -

Environmental theoretical calculation for non-periodic systems

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