Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hopping Molecular Dynamics Simulation: Cis ↔Trans Azobenzene Photoisomerization

ChemPhysChem ◽  
2017 ◽  
Vol 18 (10) ◽  
pp. 1274-1287 ◽  
Author(s):  
Ling Yue ◽  
Le Yu ◽  
Chao Xu ◽  
Yibo Lei ◽  
Yajun Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Surface Hopping ◽  
Benchmark Performance ◽  
Trans Azobenzene

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

2021 ◽  
Vol 23 (9) ◽  
pp. 5236-5243
Author(s):  
Ying Hu ◽  
Chao Xu ◽  
Linfeng Ye ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Surface Hopping ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.

Photoisomerization-mechanism-associated excited-state hydrogen transfer in 2′-hydroxychalcone revealed by on-the-fly trajectory surface-hopping molecular dynamics simulation

2021 ◽  
Vol 23 (7) ◽  
pp. 4300-4310
Author(s):  
Ying Hu ◽  
Ling Yue ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Transfer ◽  
Energy Surface ◽  
Electronic States ◽  
Dynamics Simulation ◽  
Conical Intersection ◽  
Surface Hopping ◽  
Surface Profiles

Potential energy surface profiles for the excited-state hydrogen transfer of 2′-hydroxychalcone in terms of a complicated conical intersection network from four low-lying singlet electronic states.

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