Integrated machine learning and density functional theory to reveal the relationship between water contaminants and singlet oxygen via persulfate activation
Zhenjie Li, Jiachun Zhou, Weijie Huang, Junhao Qin, Adela Jing Li, Renli Yin, Mingshan Zhu
Topics & Concepts
Singlet oxygenPersulfateDensity functional theoryContaminationSinglet statePhotochemistryOxygenChemistryEnvironmental chemistryEnvironmental scienceBiological systemComputer scienceEcologyComputational chemistryPhysicsAtomic physicsBiologyBiochemistryCatalysisOrganic chemistryExcited stateAdvanced oxidation water treatmentWater Quality Monitoring and AnalysisElectrochemical Analysis and Applications