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

Peking University
University of Edinburgh

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

37 Downloads (Pure)

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

Access to Document

10.1016/j.trechm.2023.03.009

ManuscriptFinal published version, 962 KB

Cite this

@article{88d22e5de1354014ba1757ebe5beb11c,

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,

day = "7",

doi = "10.1016/j.trechm.2023.03.009",

language = "English",

volume = "5",

pages = "410--414",

journal = "Trends in Chemistry",

issn = "2589-5974",

publisher = "Cell Press",

number = "6",

}

TY - JOUR

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/secam-research/588/

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this