Molecular dynamics simulation on aligning process of C[sub 60] on various substrates and the origin of specific surface electronic states

1997 ◽  
Author(s):  
Yoshiyuki Kawazoe ◽  
Kaoru Ohno ◽  
Keivan Esfarjani ◽  
Zhi-Qiang Li ◽  
Hiroshi Kamiyama ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Specific Surface ◽  
Electronic States ◽  
Dynamics Simulation

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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