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Isotope effect and Coriolis coupling effect for the Li plus H(D)Cl -> LiCl H(D) reaction 期刊论文
CHINESE PHYSICS B, 2019, 卷号: 28, 期号: 5, 页码: 5
Authors:  Zhai, Hongsheng;  Liang, Guanglei;  Ding, Junxia;  Liu, Yufang
Favorite  |  View/Download:10/0  |  Submit date:2019/06/25
isotope effect  Coriolis coupling  rate constant  quantum wave packet  
Rate determining step in SDC-SSAF dual-phase oxygen permeation membrane 期刊论文
JOURNAL OF MEMBRANE SCIENCE, 2019, 卷号: 573, 页码: 628-638
Authors:  Li, Claudia;  Li, Wenping;  Chew, Jiuan Jing;  Liu, Shaomin;  Zhu, Xuefeng;  Sunarso, Jaka
Favorite  |  View/Download:3/0  |  Submit date:2019/06/20
Activation energy  Ambipolar conductivity  Dual-phase membrane  Modelling  Oxygen permeation  
Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH plus CO system at low temperature 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2019, 卷号: 150, 期号: 4, 页码: 6
Authors:  Meng, Qingyong;  Chen, Jun
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Kinetics of reaction RH + O-2 = R + HO2 (RH = normal C1-C14 alkanes): A DFT investigation 期刊论文
FUEL, 2018, 卷号: 234, 页码: 1165-1172
Authors:  Xu, Wei;  Fan, Hongjun
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Fuel combustion  Long alkane  Kinetics  First-principle  
A new global analytical potential energy surface of NaH2+ system and dynamical calculation for H(S-2) + NaH+(X-2 Sigma(+)) -> Na+(S-1) + H-2(X-1 Sigma(+)(g)) reaction 期刊论文
CHEMICAL PHYSICS LETTERS, 2018, 卷号: 700, 页码: 122-129
Authors:  Yuan, Meiling;  Li, Wentao;  Yuan, Jiuchuang
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Universal kinetic solvent effects in acid-catalyzed reactions of biomass-derived oxygenates 期刊论文
ENERGY & ENVIRONMENTAL SCIENCE, 2018, 卷号: 11, 期号: 3, 页码: 617-628
Authors:  Walker, Theodore W.;  Chew, Alex K.;  Li, Huixiang;  Demir, Benginur;  Zhang, Z. Conrad;  Huber, George W.;  Van Lehn, Reid C.;  Dumesic, James A.
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Fukui Function and Local Softness Related to the Regioselectivity of Electrophilic Addition Reactions 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2018, 卷号: 34, 期号: 5, 页码: 519-527
Authors:  Zhu Zunwei;  Yang Qiaofeng;  Xu Zhenzhen;  Zhao Dongxia;  Fan Hongjun;  Yang Zhongzhi
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Fukui Function  Local Softness  Local Hard-soft And Acids-bases (Hsab) Principle  Electrophilic Addition Reactions  Finite Difference Approximation  Abeem Sigma Pi Model  
Development of a Reactive Force Field for Hydrocarbons and Application to Iso-octane Thermal Decomposition 期刊论文
ENERGY & FUELS, 2018, 卷号: 32, 期号: 1, 页码: 901-907
Authors:  Wang, Endong;  Ding, Junxia;  Qu, Zongjin;  Han, Keli
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Recent advances in quantum scattering calculations on polyatomic bimolecular reactions 期刊论文
CHEMICAL SOCIETY REVIEWS, 2017, 卷号: 46, 期号: 24, 页码: 7625-7649
Authors:  Fu, Bina;  Shan, Xiao;  Zhang, Dong H.;  Clary, David C.
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A time-dependent quantum dynamical study of the C+(P-2) + H-2(D-2,HD) -> CH+(CD+) + H(D) reaction 期刊论文
CHEMICAL PHYSICS LETTERS, 2017, 卷号: 689, 页码: 121-127
Authors:  Guo, Jin;  Zhang, Ai Jie;  Zhou, Yong;  Liu, Jian Yong;  Jia, Jian Feng;  Wu, Hai Shun
Favorite  |  View/Download:59/0  |  Submit date:2017/12/19
Time Dependent Wave Packet  Integral Cross Sections  Thermal Rate Constants