Environmental theoretical calculation for non-periodic systems

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.

Automated summary

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.