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Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods

机译：芳香族污染物的硫酸盐自由基氧化：密度函数理论的详细评估和高水平量子化学方法

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Sangavi Pari; Inger A. Wang; Haizhou Liu; Bryan M. Wong;
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1. Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods [J] . Pari Sangavi, Wang Inger A., Liu Haizhou, Environmental Science: Processes & Impacts . 2017,第3期

机译：芳香族污染物的硫酸盐自由基氧化：密度函数理论和高水平量子化学方法的详细评估
2. The potential energy surface for the oxywater radical cation transformation to hydrogen peroxide radical cation studied by density functional theory and ab initio methods. Are hybrid density functional methods as accurate as coupled-cluster ab initio [J] . Branko S. Jursic Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1997,第1a2期

机译：通过密度泛函理论和从头算方法研究了将氧水自由基阳离子转化为过氧化氢自由基阳离子的势能面。混合密度泛函方法的准确度与耦合集群从头算起一样吗
3. Study on the Role of Oxygen Vacancies of Indium Tin Oxide by Density Functional Theory and Accelerated Quantum Chemical Molecular Dynamics Method [J] . Chen Lv, Xiaojing Wang, Agalya Govindasamy, 電子情報通信学会技術研究報告. シリコン材料·デバイス. Silicon Devices and Materials . 2005,第318期

机译：密度泛函理论和加速量子化学分子动力学方法研究氧化铟锡中氧空位的作用
4. Polycyclic aromatic hydrocarbons quantitativestructure-activity relationship model based onquantum chemical parameters through densityfunctional theory [C] . Yu Li, Xiaoyu Cai, Yaling Zeng, International Conference on Human Health and Medical Engineering. . 2014

机译：多环芳烃通过密度函数理论基于onquantum化学参数的多环芳烃 - 活性关系模型
5. Towards understanding electronic structure of cobalt and manganese doped zinc oxide quantum dots with Density Functional Theory Methods. [D] . Badaeva, Ekaterina. 2011

机译：用密度泛函理论方法了解钴和锰掺杂的氧化锌量子点的电子结构。
6. Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory Quantum Theory of Atoms in Molecules and Electron Localization Function [O] . Nicholas Dimakis, Isaiah Salas, Luis Gonzalez, 2019

机译：密度泛函理论分子中原子的量子论和电子局部化函数检验Li和Na在石墨烯和氧化石墨烯上的吸附
7. HIGH-LEVEL QUANTUM-CHEMICAL CALCULATIONS OF AZOLES, PHOSPHOLS AND PHOSPHASOLS WITHIN THE FRAMEWORK OF ELECTRON DENSITY FUNCTIONAL THEORY [O] . L. B Krivdin 2019

机译：电子密度函数理论框架内氮孔，磷和磷酸酚的高液体化学算法

Sulfate radical oxidation of aromatic contaminants: a detailed assessment of density functional theory and high-level quantum chemical methods

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