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顯示 1 到 11 筆資料，總共 11 筆
公開日期標題作者
19-五月-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
21-九月-2018An excited-state Wolff rearrangement reaction of 5-diazo Meldrum's acid: an ab initio on-the-fly nonadiabatic dynamics simulationXu, Chao; 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
1-一月-1970Functional and Basis Set Dependence for Time-Dependent Density Functional Theory Trajectory Surface Hopping Molecular Dynamics: Cis-Azobenzene PhotoisomerizationYe, Linfeng; Xu, Chao; 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
25-五月-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
22-十月-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
1-一月-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
7-十月-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
28-五月-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
21-九月-2017Remarkable 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; 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
1-一月-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
28-二月-2018Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulationXu, Chao; Gu, Feng Long; 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
顯示 1 到 11 筆資料，總共 11 筆