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Taiwan Academic Institutional Repository >
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"zhu chaoyuan"
Showing items 26-50 of 86 (4 Page(s) Totally)
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| 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
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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
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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)
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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Lei, Yibo; Wu, Huiyu; Zheng, Xiaolei; Zhai, Gaohong; Zhu, Chaoyuan |
| 國立交通大學 |
2015-12-02T02:59:39Z |
Photoisomerization Reaction Mechanisms of o-Nitrophenol Revealed by Analyzing Intersystem Crossing Network at the MRCI Level
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Xu, Chao; Yu, Le; Zhu, Chaoyuan; Yu, Jianguo |
| 國立交通大學 |
2015-12-02T02:59:14Z |
Probing the pi -> pi* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulation
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Yu, Le; Xu, Chao; Zhu, Chaoyuan |
| 國立交通大學 |
2015-12-02T02:59:11Z |
Intersystem Crossing Pathway in Quinoline-Pyrazole Isomerism: A Time-Dependent Density Functional Theory Study on Excited-State Intramolecular Proton Transfer
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Liu, Yu-Hui; Lan, Sheng-Cheng; Zhu, Chaoyuan; Lin, Sheng-Hsien |
| 國立交通大學 |
2015-11-26T01:02:10Z |
金屬催化苯基苯胺與丙烯酸酯偶合及理論計算探討
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陳午寅; Chen, Wu-Yin; 朱超原; 莊士卿; Zhu, Chaoyuan; Chuang, Shih-Ching |
| 國立交通大學 |
2015-11-26T00:55:12Z |
二氧化硫與其氖錯合物的理論磷光光譜探討
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林雨德; Lin, Yu-De; 朱超原; Zhu, Chaoyuan |
Showing items 26-50 of 86 (4 Page(s) Totally)
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