| 國立交通大學 |
2019-06-03T01:08:29Z |
Enhanced photovoltaic performance of dye-sensitized solar cells by the adsorption of Zn-porphyrin dye molecule on TiO2 surfaces
|
Lin, Yanming; Zhu, Chaoyuan; Jiang, Zhenyi; Zhao, Yali; Wang, Qi; Zhang, Ruiqin; Lin, Sheng Hsien |
| 國立交通大學 |
2019-04-03T06:42:38Z |
Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation
|
Xu, Chao; Yu, Le; Zhu, Chaoyuan; Yu, Jianguo; Cao, Zexing |
| 國立交通大學 |
2019-04-03T06:42:27Z |
Chiral conversion and periodical decay in bridged-azobenzene photoisomerization: an ab initio on-the-fly nonadiabatic dynamics simulation
|
Gao, Wanqing; Yu, Le; Zheng, Xiaolei; Lei, Yibo; Zhu, Chaoyuan; Han, Huixian |
| 國立交通大學 |
2019-04-03T06:42:27Z |
Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics
|
Zhu, Chaoyuan |
| 國立交通大學 |
2019-04-03T06:41:17Z |
Molecular Orbital Imaging of the Acetone S-2 Excited State Using Time-Resolved (e, 2e) Electron Momentum Spectroscopy
|
Yamazaki, Masakazu; Oishi, Keiya; Nakazawa, Hiroyuki; Zhu, Chaoyuan; Takahashi, Masahiko |
| 國立交通大學 |
2019-04-03T06:36:26Z |
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 |
2019-04-02T06:00:47Z |
Theoretical Studies on Catalysis Mechanisms of Serum Paraoxonase 1 and Phosphotriesterase Diisopropyl Fluorophosphatase Suggest the Alteration of Substrate Preference from Paraoxonase to DFP
|
Zhang, Hao; Yang, Ling; Ma, Ying-Ying; Zhu, Chaoyuan; Lin, Shenghsien; Liao, Rong-Zhen |
| 國立交通大學 |
2019-04-02T06:00:45Z |
An excited-state Wolff rearrangement reaction of 5-diazo Meldrum's acid: an ab initio on-the-fly nonadiabatic dynamics simulation
|
Xu, Chao; Gu, Feng Long; Zhu, Chaoyuan |
| 國立交通大學 |
2019-04-02T06:00:32Z |
Probing the pi -> pi* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulations
|
Xu, Chao; Yu, Le; Gu, Feng Long; Zhu, Chaoyuan |
| 國立交通大學 |
2019-04-02T06:00:32Z |
Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerization
|
Yue, Ling; Liu, Yajun; Zhu, Chaoyuan |
| 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 |
| 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
|
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
|
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
|
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
|
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
|
林雨德; Lin, Yu-De; 朱超原; Zhu, Chaoyuan |
| 國立交通大學 |
2015-07-21T11:20:34Z |
Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans <-> cis photoisomerization in azobenzene
|
Yu, Le; Xu, Chao; Lei, Yibo; Zhu, Chaoyuan; Wen, Zhenyi |
| 國立交通大學 |
2015-07-21T08:29:49Z |
Multicomponent Reactions of Phosphines, Enynedioates and Cinnamaldimines Give gamma-Lactams with a 1,3,5-Hexatriene Moiety for Facile 6 pi Electrocyclization: Access to Oxindoles, Isatins and Isoxazolinones
|
Deng, Jie-Cheng; Chen, Wu-Yin; Zhu, Chaoyuan; Chuang, Shih-Ching |
| 國立交通大學 |
2014-12-08T15:42:09Z |
Theoretical study on S(1)((1)B(3u)) state electronic structure and absorption spectrum of pyrazine
|
He RongXing; Zhu ChaoYuan; Chin Chih-Hao; Lin Sheng-Hsien |
| 國立交通大學 |
2014-12-08T15:40:06Z |
Analytical semiclassical theory for general non-adiabatic transition and tunneling
|
Zhu, Chaoyuan |
| 國立交通大學 |
2014-12-08T15:36:56Z |
Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation
|
Lei, Yibo; Yu, Le; Zhou, Bo; Zhu, Chaoyuan; Wen, Zhenyi; Lint, Sheng Hsien |
| 國立交通大學 |
2014-12-08T15:36:49Z |
Franck-Condon factors perturbed by damped harmonic oscillators: Solvent enhanced X (1)A(g) <-> A(1)B(1u) absorption and fluorescence spectra of perylene
|
Wang, Chen-Wen; Yang, Ling; Zhu, Chaoyuan; Yu, Jian-Guo; Lin, Sheng-Hsien |
| 國立交通大學 |
2014-12-08T15:36:44Z |
A phenothiazine-based colorimetric chemodosimeter for the rapid detection of cyanide anions in organic and aqueous media
|
Garg, Bhaskar; Yan, Linyin; Bisht, Tanuja; Zhu, Chaoyuan; Ling, Yong-Chien |
| 國立交通大學 |
2014-12-08T15:36:38Z |
Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene
|
Lei, Yibo; Wu, Shaomei; Zhu, Chaoyuan; Wen, Zhenyi; Lin, Sheng-Hsien |
| 國立交通大學 |
2014-12-08T15:35:14Z |
The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study
|
Lin, Yanming; Jiang, Zhenyi; Zhang, Ruiqin; Zhu, Chaoyuan; Hu, Xiaoyun; Zhang, Xiaodong; Zhu, Haiyan |
| 國立交通大學 |
2014-12-08T15:33:16Z |
Quantum Chemical Calculations of Intramolecular Vibrational Redistribution and Energy Transfer of Dipeptides (GlyTyr and LeuTyr) and Applications to the RRKM Theory
|
Yang, Ling; Niu, Yingli; Zhu, Chaoyuan; Fujimura, Yuichi; Shiu, Yingjen; Yu, Jian-Guo; Lin, Sheng-Hsien |
