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Institution Date Title Author
國立交通大學 2019-04-02T06:00:13Z Ab initio studies of excited electronic state S-2 of pyrazine and Franck-Condon simulation of its absorption spectrum He, Rongxing; Zhu, Chaoyuan; Chin, Chih-Hao; Lin, Sheng Hsien
國立交通大學 2019-04-02T05:58:53Z Anharmonic Franck-Condon Simulation of the Absorption and Fluorescence Spectra for the Low-Lying S-1 and S-2 Excited States of Pyridine Wang, Huan; Zhu, Chaoyuan; Yu, Jian-Guo; Lin, Sheng Hsien
國立交通大學 2019-04-02T05:58:49Z A QUASICLASSICAL TRAJECTORY STUDY OF REACTIVE SCATTERING ON AN ANALYTICAL POTENTIAL ENERGY SURFACE FOR GeH2 SYSTEM Zhang, Li; Zhu, Chao-Yong; Jiang, Gang; Zhu, Chaoyuan; Zhu, Z. H.
國立交通大學 2019-04-02T05:58:15Z A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH3)(n)](M = Be, Mg and Ca; n=1-3) Liang, Yan Ying; Li, Bo; Xu, Xuan; Gu, Feng Long; Zhu, Chaoyuan
國立交通大學 2019-04-02T05:58:00Z Photocatalytic water splitting of (F, Ti) codoped heptazine/triazine based g-C3N4 heterostructure: A hybrid DFT study Zhao, Yali; Lin, Yanming; Wang, Guanshi; Jiang, Zhenyi; Zhang, Ruiqin; Zhu, Chaoyuan
國立交通大學 2019-04-02T05:57:59Z Excited State ab Initio and Franck-Condon Simulation of S-1 -> S-0 Fluorescence Excitation Spectra of p-, m-, and o-Difluorobenzenes Yang, Qianliu; He, Rongxing; Shen, Wei; Li, Huabing; Li, Ming; Zhu, Chaoyuan; Lin, Sheng Hsien
國立交通大學 2019-04-02T05:57:54Z Facially Polarized Molecule for Alkalides and Superalkalides with Considerable Nonlinear Optical Response Li, Bo; Peng, Daoling; Gu, Feng Long; Zhu, Chaoyuan
國立交通大學 2018-08-21T05:54:31Z Remarkable nonlinear optical response of excess electron compounds: theoretically designed alkali-doped aziridine M-(C2NH5)(n) Li, Bo; Xu, Chao; Xu, Xuan; Zhu, Chaoyuan; Gu, Feng Long
國立交通大學 2018-08-21T05:54:28Z Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(II) complexes Shen, Wei; Zhang, Wenting; Zhu, Chaoyuan
國立交通大學 2018-08-21T05:54:23Z A TDDFT study on the excited-state double proton transfer reaction of 8-hydroxyquinoline along a hydrogen-bonded bridge Liu, Yu-Hui; Wang, Shi-Ming; Zhu, Chaoyuan; Lin, Sheng Hsien
國立交通大學 2018-08-21T05:54:15Z Benchmarking calculations of spectral densities for the diagonal and nondiagonal exciton-phonon coupling of tetracene crystal Zhang, Jin; Zhu, Chaoyuan; Liang, WanZhen
國立交通大學 2018-08-21T05:54:12Z The electronic structure, optical absorption and photocatalytic water splitting of (Fe plus Ni)-codoped TiO2: A DFT + U study Lin, Yanming; Jiang, Zhenyi; Zhu, Chaoyuan; Zhang, Ruiqin; Hu, Xiaoyun; Zhang, Xiaodong; Zhu, Haiyan; Lin, Sheng Hsien
國立交通大學 2018-08-21T05:54:07Z Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hopping Molecular Dynamics Simulation: Cis <-> Trans Azobenzene Photoisomerization Yue, Ling; Yu, Le; Xu, Chao; Lei, Yibo; Liu, Yajun; Zhu, Chaoyuan
國立交通大學 2018-08-21T05:54:06Z Enhanced optical absorption and photocatalytic H-2 production activity of g-C3N4/TiO2 heterostructure by interfacial coupling: A DFT plus U study Lin, Yanming; Shi, Hailong; Jiang, Zhenyi; Wang, Guanshi; Zhang, Xiaodong; Zhu, Haiyan; Zhang, Ruiqin; Zhu, Chaoyuan
國立交通大學 2018-08-21T05:54:03Z Multi-state nonadiabatic deactivation mechanism of coumarin revealed by ab initio on-the-fly trajectory surface hopping dynamic simulation Gan, Yanzhen; Yue, Ling; Guo, Xugeng; Zhu, Chaoyuan; Cao, Zexing
國立交通大學 2018-08-21T05:54:03Z Excited-state E -> Z photoisomerization mechanism unveiled by ab initio nonadiabatic molecular dynamics simulation for hemithioindigo-hemistilbene Yang, Meihong; Huo, Chunyan; Li, Anyang; Lei, Yibo; Yu, Le; Zhu, Chaoyuan
國立交通大學 2018-08-21T05:53:49Z TDDFT studies for electronic excitations of the intermediates and radicals in the pyrolysis of 2,5-dimethylfuran Li, Yuanyuan; Cao, Zexing; Zhu, Chaoyuan
國立交通大學 2018-08-21T05:53:25Z Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst: A spin-polarized DFT plus U study Zhao, Yali; Lin, Yanming; Wang, Guanshi; Jiang, Zhenyi; Zhang, Ruiqin; Zhu, Chaoyuan
國立交通大學 2018-08-21T05:53:24Z Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulation Xu, Chao; Gu, Feng Long; Zhu, Chaoyuan
國立交通大學 2018-08-21T05:53:18Z Dioxygen Activation by Iron Complexes: The Catalytic Role of Intersystem Crossing Dynamics for a Heme-Related Model Du, Likai; Liu, Fang; Li, Yanwei; Yang, Zhongyue; Zhang, Qingzhu; Zhu, Chaoyuan; Gao, Jun
國立交通大學 2018-08-21T05:53:14Z Methyl substitution enhanced photoisomerization of trans,trans-1,4-diphenyl-1,3-butadiene: direct ab initio trajectory surface hopping dynamic simulations Fan, Yueqian; Chen, Juan; Yu, Le; Li, Anyang; Zhai, Gaohong; Lei, Yibo; Zhu, Chaoyuan
國立交通大學 2017-04-21T06:56:30Z Photoisomerization mechanisms from trans, trans-1,4-diphenyl-1,3-butadiene: CASSCF on-the-fly trajectory surface hopping dynamic simulations Zheng, Xiaolei; Zhai, Gaohong; Gao, Wanqing; Lei, Yibo; Yu, Le; Zhu, Chaoyuan
國立交通大學 2017-04-21T06:56:08Z Franck-Condon simulation for unraveling vibronic origin in solvent enhanced absorption and fluorescence spectra of rubrene Hu, Ying; Wang, Chen-Wen; Zhu, Chaoyuan; Gu, Fenglong; Lin, Sheng-Hsien
國立交通大學 2017-04-21T06:55:52Z Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation Liu, Yu-Hui; Wang, Shi-Ming; Wang, Chen-Wen; Zhu, Chaoyuan; Han, Ke-Li; Lin, Sheng-Hsien
國立交通大學 2016-03-28T00:04:23Z Photo-induced 1,3-cyclohexadiene ring opening reaction: Ab initio on-the-fly nonadiabatic molecular dynamics simulation Lei, Yibo; Wu, Huiyu; Zheng, Xiaolei; Zhai, Gaohong; Zhu, Chaoyuan

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