Search Results - Density functionals

On the Origin of Optical Activity in Tris-diamine Complexes of Co(Ill) and Rh(III): A Simple Model Based on Time-Dependent Density Function Theory. by Jorge, Francisco Elias, Autschbach, Jochen, Ziegler, Tom

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The C--H Activation of Methane by Laser-Ablated Zirconium Atoms: CH=ZrH, the Simplest Carbene Hydride Complex, Agostic Bonding, and (CH)ZrH. by Han-Gook Cho, Xuefeng Wang, Andrews, Lester

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Mechanistic insight into the decomposition of sulfone compounds in supercritical water. by Lu, Libo, Wei, Wenwen, Fang, Zijian, Liu, Shi, Ge, Zhiwei, Jin, Hui, Chen, Yunan, Guo, Liejin

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Erratum for Griffin and Lovegrove. Butter increases high-density lipoprotein functional capacity: Is this compensation for its adverse effect on serum low-density lipoprotein chole...

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A comparison study of the structural electronic, elastic and lattice dynamic properties of ZrInAu and ZrSnPt. by Erden Gulebaglan, Sinem, Kilit Dogan, Emel

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Synergistic mechanochemical phosphorylation and thermal curing of kraft fibers for high-capacity water remediation. by Benkaddour, Abdelhaq, Lamaoui, Abderrahman, Noukrati, Hassan, Ngo, TriDung

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Investigation of the fate of heavy metals based on process regulation-chemical reaction-phase distribution in an A-O1-H-O2 biological coking wastewater treatment system. by Kong, Qiaoping, Li, Zemin, Zhao, Yasi, Wei, Cong, Qiu, Guanglei, Wei, Chaohai

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Deciphering the role of non-covalent interactions in CO2 Capture: A DFT and COSMO-RS study of amino acid-based ionic liquids. by Karim, Hira, Sardar, Sabahat, Panditharatne, Suhan Prasantha, Mumtaz, Asad, Arfan, Muhammad, Mahmood, Azhar, Leveque, Jean-Marc, Adil, Syed Farooq, Hatshan, Mohammad Rafe, Khan, Mujeeb

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Ammonium recovery from wastewater by biochar with different N/O-doped groups and hierarchical pores: Synergistic enhancement mechanisms for strong negative electrostatic potential... by Yang, Zhengming, Charoenkal, Khantaphong, Wang, Zhuochao, Xu, Yang, Li, Taiwen, Xu, Tianyu, Li, Qiang, Sun, Xuecheng, Lin, Shan, Cao, Hongliang

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First insight on the effective removal of pentoxifylline drug under visible-light-driven irradiation with ZnO catalyst obtained via precipitation. by Paiu, Maria, Favier, Lidia, Lutic, Doina, Hlihor, Raluca Maria, Sergentu, Dumitru Claudiu, Alonzo, Veronique, Gavrilescu, Maria

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Performance enhancement and mechanism of tetracycline removal by visible light-driven photo bio-electro-fenton system with CoFe-LDH/g-C3N4 cathode. by Zhang, Hanyu, Li, Ming, Li, Ni, Jiang, Ruixue, Yin, Erqin, Li, Xiaochen

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Simultaneous and separate removal of antibiotics, antibiotic resistant bacteria, and genes by dual-doping metallic biochar activated peroxymonosulfate system: Differences in perfor... by An, Lu, Liu, Hengrui, Zhang, Li, Sun, Yifan, Wang, Xiaojuan, Gu, Jie

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Mechanical chemical pretreatment boosts K-N self-templating doping in lignocellulosic biomass pyrolysis biochar for efficient tetracycline removal. by Zeng, Shaoyi, Xia, Xu, Zeng, Lingru, Fang, Zhenkai, Zhang, Jiayong, Li, Kunquan, Sang, Dazhi, Wang, Yanjin

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Microwave-assisted modification of magnetic Mg/Al/Fe-LDH hydrotalcite for efficient arsenic removal from water. by He, Chunyan, Mo, Wei, yang, Yang, Guo, Wei, Huang, Yuhua, Yu, Chang, Su, Xiujuan, Yang, Jinlin, Feng, Jinpeng, He, Aoping, Ma, Shaojian

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Catalytic effects of cations on selenium conversion and distribution by peroxydisulfate in FGD slurry: A combined study. by Weng, Qiyu, Zhuo, Yuqun, Hu, Pengbo

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Comparative study on pollutant degradation by different advanced oxidation processes using Fe-doped TiO2-loaded reduced graphene oxide catalysts. by Zheng, Renhua, Huang, YingHong, Wang, Beiqing, Jia, DiWen, Chen, Jingle, Guo, Haichang, Wang, Ting

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Visible light photocatalytic degradation of pesticides and antibiotics by H3PO4-activated biochar combined with g-C3N4: Effects, mechanism, degradation pathway, and toxicity assess... by Shi, Haojie, Wang, Wei, Mao, Liangang, Zhang, Lan, Zhu, Lizhen, Wu, Chi, Liu, Xingang

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Purification of solid waste phosphogypsum by various cationic collectors: Experimental study and theoretical calculation. by Wu, Kaizhen, Li, Rui, Sun, Xuchao, Shen, Fang, Xue, Lutao, Zhang, Shiping, Wu, Xiaoyong, Li, Yubiao, Chi, Ruan

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Frontmatter.

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Unraveling the role of V modified CoO in a wide pH range Fenton-like process. by Huang, Xiaoyi, Wu, Qiangqiang, Tang, Jingwen, Ning, Rongsheng, Yuan, Jiang, Fang, Shengqiong, Yu, Shuili, Hou, Li'an, You, Qinglun

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