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Showing results 1 to 13 of 13
Issue DateTitleAuthor(s)
19-May-2017Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hopping Molecular Dynamics Simulation: Cis <-> Trans Azobenzene PhotoisomerizationYue, Ling; Yu, Le; Xu, Chao; Lei, Yibo; Liu, Yajun; Zhu, Chaoyuan; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
1-Jan-2016Chiral conversion and periodical decay in bridged-azobenzene photoisomerization: an ab initio on-the-fly nonadiabatic dynamics simulationGao, Wanqing; Yu, Le; Zheng, Xiaolei; Lei, Yibo; Zhu, Chaoyuan; Han, Huixian; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
21-May-2017Excited-state E -> Z photoisomerization mechanism unveiled by ab initio nonadiabatic molecular dynamics simulation for hemithioindigo-hemistilbeneYang, Meihong; Huo, Chunyan; Li, Anyang; Lei, Yibo; Yu, Le; Zhu, Chaoyuan; 應用化學系分子科學碩博班; Institute of Molecular science
25-May-2016Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulationXu, Chao; Yu, Le; Zhu, Chaoyuan; Yu, Jianguo; Cao, Zexing; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
2-Oct-2014Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF CalculationLei, Yibo; Yu, Le; Zhou, Bo; Zhu, Chaoyuan; Wen, Zhenyi; Lint, Sheng Hsien; 應用化學系分子科學碩博班; Institute of Molecular science
28-Jan-2018Methyl substitution enhanced photoisomerization of trans,trans-1,4-diphenyl-1,3-butadiene: direct ab initio trajectory surface hopping dynamic simulationsFan, Yueqian; Chen, Juan; Yu, Le; Li, Anyang; Zhai, Gaohong; Lei, Yibo; Zhu, Chaoyuan; 應用化學系; 應用化學系分子科學碩博班; Department of Applied Chemistry; Institute of Molecular science
7-Apr-2016Photoisomerization mechanisms from trans, trans-1,4-diphenyl-1,3-butadiene: CASSCF on-the-fly trajectory surface hopping dynamic simulationsZheng, Xiaolei; Zhai, Gaohong; Gao, Wanqing; Lei, Yibo; Yu, Le; Zhu, Chaoyuan; 應用化學系分子科學碩博班; Institute of Molecular science
22-Oct-2015Photoisomerization Reaction Mechanisms of o-Nitrophenol Revealed by Analyzing Intersystem Crossing Network at the MRCI LevelXu, Chao; Yu, Le; Zhu, Chaoyuan; Yu, Jianguo; 應用化學系分子科學碩博班; Institute of Molecular science
1-May-2020Photorelaxation Pathways of 4-(N,N-Dimethylamino)-4 '-nitrostilbene Upon S-1 Excitation Revealed by Conical Intersection and Intersystem Crossing NetworksHe, Ziyue; Xue, Ruidi; Lei, Yibo; Yu, Le; Zhu, Chaoyuan; 交大名義發表; 應用化學系; 應用化學系分子科學碩博班; National Chiao Tung University; Department of Applied Chemistry; Institute of Molecular science
1-Jan-2015Probing the pi -> pi* photoisomerization mechanism of cis-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulationYu, Le; Xu, Chao; Zhu, Chaoyuan; 應用化學系分子科學碩博班; Institute of Molecular science
7-Oct-2018Probing the pi -> pi* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulationsXu, Chao; Yu, Le; Gu, Feng Long; Zhu, Chaoyuan; 交大名義發表; 應用化學系; 應用化學系分子科學碩博班; National Chiao Tung University; Department of Applied Chemistry; Institute of Molecular science
28-May-2020Quantum yields of singlet and triplet chemiexcitation of dimethyl 1,2-dioxetane: ab initio nonadiabatic molecular dynamic simulationsYue, Ling; Yu, Le; Xu, Chao; Zhu, Chaoyuan; Liu, Yajun; 交大名義發表; 應用化學系; 應用化學系分子科學碩博班; National Chiao Tung University; Department of Applied Chemistry; Institute of Molecular science
1-Jan-2014Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans <-> cis photoisomerization in azobenzeneYu, Le; Xu, Chao; Lei, Yibo; Zhu, Chaoyuan; Wen, Zhenyi; 應用化學系分子科學碩博班; Institute of Molecular science
Showing results 1 to 13 of 13