Search Results - "Pan, Xiu‐Mei"

Aliovalent‐Ion‐Induced Lattice Regulation Based on Charge Balance Theory: Advanced Fluorophosphate Cathode for Sodium‐Ion Full Batteries by Gu, Zhen‐Yi, Guo, Jin‐Zhi, Sun, Zhong‐Hui, Zhao, Xin‐Xin, Wang, Xiao‐Tong, Liang, Hao‐Jie, Zhao, Bo, Li, Wen‐Hao, Pan, Xiu‐Mei, Wu, Xing‐Long

“…There are still many problems that hinder the development of sodium‐ion batteries (SIBs), including poor rate performance, short‐term cycle lifespan, and…”
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Theoretical study on the mechanisms of the decomposition of nitrate esters and the stabilization of aromatic amines by Sun, Yang, Ni, Shuang, Pan, Xiu-mei

“…The nitrate esters are important components of double-base propellants. Aromatic amines are recommended as the stabilizers to delay the decomposition of…”
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Mechanism, kinetics, and environmental assessment of OH‐initiated transformation of CTDE in the atmosphere by Yang, Yu‐Qi, Zhang, Wei, Deng, Ming‐Shuai, Pan, Xiu‐Mei, Bai, Feng‐Yang, Tan, Lei

“…The transformation mechanism and kinetics of 2‐chloro‐1,1,2‐trifluoroethyl‐difluoromethyl‐ether (CTDE, CHF2OCF2CHFCl) triggered by OH radicals are studied by…”
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Theoretical Studies of the Reactions CFxH3−xCOOR+Cl and CF3COOCH3+OH by Bai, Feng-Yang, Zhu, Xiao-Le, Jia, Zi-Man, Wang, Xu, Sun, Yan-Qiu, Wang, Rong-Shun, Pan, Xiu-Mei

“…The mechanism and kinetics of the reactions of CF3COOCH2CH3, CF2HCOOCH3, and CF3COOCH3 with Cl and OH radicals are studied using the B3LYP, MP2, BHandHLYP, and…”
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Theoretical study on the formation mechanisms, dynamics and the effective catalysis of the nitrophenols by Ma, Yuan, Jia, Zi‐man, Bai, Feng‐yang, Pan, Xiu‐mei, Zhao, Liang

“…The hydrogen ion reactions of mono‐substituted phenols and nitrogen dioxide may be the sources of HONO and phenoxy radical. Further addition reaction of NO2…”
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DFT analysis on the removal of dimethylbenzoquinones in atmosphere and water environments: ·OH-initiated oxidation and captured by (TiO2)n clusters (n=1–6) by Bai, Feng-Yang, Ni, Shuang, Ren, Yu, Tang, Yi-Zhen, Zhao, Zhen, Pan, Xiu-Mei

“…[Display omitted] •The ·OH-oxidation and TiO2-adsorption elimination mechanisms of DMBQs are explored.•Water environments can inhibit the ·OH-degradation and…”
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Ciprofloxacin transformation in aqueous environments: Mechanism, kinetics, and toxicity assessment during •OH-mediated oxidation by Bai, Feng-Yang, Ni, Shuang, Tang, Yi-Zhen, Pan, Xiu-Mei, Zhao, Zhen

“…[Display omitted] •Mechanism and fate of •OH-degradation of CIP are studied in water environments.•The •OH preferentially attacks the piperazine ring by…”
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Insights into the degradation of (CF3)2CHOCH3 and its oxidative product (CF3)2CHOCHO & the formation and catalytic degradation of organic nitrates by Bai, Feng-Yang, Jia, Zi-Man, Pan, Xiu-Mei

“…In this work, a systematic investigation of the atmospheric oxidation mechanism of (CF3)2CXOCH3 and their oxidative products (CF3)2CXOCHO (X = H, F) initiated…”
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Computational studies on the mechanism and kinetics of Cl reaction with C₂H₅I by Jia, Xiu-Juan, Liu, You-Jun, Sun, Jing-Yu, Sun, Hao, Wang, Fang, Su, Zhong-Min, Pan, Xiu-Mei, Wang, Rong-Shun

“…The dual-level direct kinetics method has been used to investigate the multichannel reactions of C₂H₅I + Cl. Three hydrogen abstraction channels and one…”
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Metal-free catalysis for the reaction of nitrogen dioxide dimer with phenol: An unexpected favorable source of nitrate and aerosol precursors in vehicle exhaust by Bai, Feng-Yang, Liu, Zi-Yu, Ni, Shuang, Yang, Yong-Sheng, Yu, Zhou, Wang, Guang-Hui, Zhao, Zhen, Pan, Xiu-Mei

“…Atmospheric reaction mechanism and dynamics of phenol with nitrogen dioxide dimer were explored by the density functional theory and high-level quantum…”
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Effective Impact of Dielectric Constant on Thermally Activated Delayed Fluorescence and Nonlinear Optical Properties: Through-Bond/-Space Charge Transfer Architectures by Ye, Jin-Ting, Wang, Li, Wang, Hong-Qiang, Pan, Xiu-Mei, Xie, Hai-Ming, Qiu, Yong-Qing

“…Recently, three 9,9-dimethylxanthene-based donor (D)/acceptor (A) U-shaped space-through architectures, containing π–π intramolecular interactions between the…”
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Theoretical Study of the Gaseous Hydrolysis of NO2 in the Presence of Amines by He, Chun-Fang, Wang, Xu, Sun, Yan-Qiu, Pan, Xiu-Mei, Tao, Fu-Ming

“…The effects on the hydrolysis of NO2 in the presence of methylamine and dimethylamine molecules were investigated by theoretical calculations of a series of…”
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Theoretical study of H-atom abstraction reactions from CH3CH2OCH2CH3, CHF2CF2OCH2CF3 and CF3CH2OCH3 by NO3 radical & subsequent degradation by Li, Ming-Yi, Bai, Feng-Yang, Pan, Xiu-Mei

“…The nocturnal reactions of CH3CH2OCH2CH3, CHF2CF2OCH2CF3 and CF3CH2OCH3 initiated by NO3 radicals are important sources of alkyl radicals and nitric acids. In…”
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Computational study of H-abstraction reactions from CH3OCH2CH2Cl/CH3CH2OCH2CH2Cl by Cl atom and OH radical and fate of alkoxy radicals by Ye, Jin-Ting, Bai, Feng-Yang, Pan, Xiu-Mei

“…Multichannel gas-phase reactions of CH 3 OCH 2 CH 2 Cl/CH 3 CH 2 OCH 2 CH 2 Cl with chlorine atom and hydroxyl radical have been investigated using ab initio…”
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Atmospheric chemistry of CF3CHFCF2OCH2CF2CF3: Kinetics and mechanism on the OH-initiated degradation and subsequent reactions in the presence of O2 and NO by Bai, Feng-Yang, Chen, Mei-Yan, Deng, Ming-Shuai, Huang, Xiao-Liang, Ma, Chi-Cheng, Yu, Zhou, Yang, Yong-Sheng, Ni, Shuang, Pan, Xiu-Mei, Zhao, Zhen

“…[Display omitted] •Mechanism and kinetics of CF3CHFCF2OCH2CF2CF3+ OH reaction were studied theoretically.•Roles of temperatures, tunneling effect, and…”
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Understanding the insight into the mechanisms and dynamics of the Cl-initiated oxidation of (CH3)3CC(O)X and the subsequent reactions in the presence of NO and O2 (X = F, Cl, and Br) by Bai, Feng-Yang, Lv, Shuang, Ma, Yuan, Liu, Chun-Yu, He, Chun-Fang, Pan, Xiu-Mei

“…In this work, the density functional and high-level ab initio theories are adopted to investigate the mechanisms and kinetics of reaction of (CH3)3CC(O)X…”
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DFT studies on the multi-channel reaction of CH3S+NO2 by Tang, Yi-Zhen, Sun, Hao, Pan, Ya-Ru, Pan, Xiu-Mei, Wang, Rong-Shun

“…The mechanisms for the reaction of CH3S with NO2 are investigated at the QCISD(T)/6‐311++G(d,p)//B3LYP/6‐311++G(d,p) on both single and triple potential energy…”
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Optimized LiFePO4-Polyacene Cathode Material for Lithium-Ion Batteries by Xie, H.-M., Wang, R.-S., Ying, J.-R., Zhang, L.-Y., Jalbout, A. F., Yu, H.-Y., Yang, G.-L., Pan, X.-M., Su, Z.-M.

“…A novel core/shell compound has been developed by coating a spherical LiFePO4 structure with a specific π‐bond character planar polymer (polyacene, PAS). The…”
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Theoretical Study on the Reactions of (CF3)2CFOCH3 + OH/Cl and Reaction of (CF3)2CFOCHO with Cl Atom by Bai, Feng-Yang, Sun, Gang, Wang, Xu, Sun, Yan-Qiu, Wang, Rong-Shun, Pan, Xiu-Mei

“…Reactions of (CF3)2CFOCH3 and (CF3)2CFOCHO with hydroxyl radical and chlorine atom are studied at the B3LYP and BHandHLYP/6-311+G­(d,p) levels along with the…”
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DFT studies on the mechanism of the reaction of C2H5S with NO2 by Tang, Yi-Zhen, Sun, Hao, Pan, Ya-Ru, Pan, Xiu-Mei, Wang, Rong-Shun

“…The mechanisms for the reaction of C2H5S with NO2 are investigated at the QCISD(T)/6‐311++G(d, p)//B3LYP/6‐311++G(d, p) level on both single and triple…”
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