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.
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Publisher
Elsevier BV
Journal
Trends in Chemistry
Volume
5
Issue
6
Pagination
410-414
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