Chlorine Passivation of Grain Boundary Suppresses Electron–Hole Recombination in CsPbBr3 Perovskite by Nonadiabatic Molecular Dynamics Simulation

2019 ◽  
Vol 2 (5) ◽  
pp. 3419-3426 ◽  
Author(s):  
Yutong Wang ◽  
Jinlu He ◽  
Yaochun Yang ◽  
Zhenkui Zhang ◽  
Run Long
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Boundary ◽  
Dynamics Simulation ◽  
Electron Hole ◽  
Nonadiabatic Molecular Dynamics ◽  
Hole Recombination

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.

Molecular dynamics simulation of crack propagation behaviors at the Ni/Ni3Al grain boundary

RSC Advances ◽  
2014 ◽  
Vol 4 (62) ◽  
pp. 32749 ◽  
Author(s):  
Jingui Yu ◽  
Qiaoxin Zhang ◽  
Rong Liu ◽  
Zhufeng Yue ◽  
Mingkai Tang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Boundary ◽  
Crack Propagation ◽  
Dynamics Simulation

scholarly journals Molecular Dynamics Simulation of Grain Boundary Formation and Migration in Silicon

2006 ◽  
Vol 47 (11) ◽  
pp. 2711-2717 ◽  
Author(s):  
Kenjiro Sugio ◽  
Hiroshi Fukushima ◽  
Osamu Yanagisawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Boundary ◽  
Dynamics Simulation ◽  
Boundary Formation ◽  
And Migration
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