Journal
TRENDS IN CHEMISTRY
Volume 5, Issue 6, Pages 410-414Publisher
CELL PRESS
DOI: 10.1016/j.trechm.2023.03.009
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Environmental theoretical calculation aims to use computer simulation to solve environmental problems. This article presents the guiding principles for non-periodic systems, and summarizes recent progress in using theoretical calculations to reveal degradation/transformation mechanisms of contaminants in reactions.
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.
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