Mechanism of the O 2 ( 1 Δ g ) generation from the Cl 2 /H 2 O 2 basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation

2018 ◽  
Vol 40 (2) ◽  
pp. 447-455
Author(s):  
Ya‐Ting Wang ◽  
Xiang‐Yang Liu ◽  
Wei‐Hai Fang
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Dynamics Simulation ◽  
Nonadiabatic Dynamics

Chiral conversion and periodical decay in bridged-azobenzene photoisomerization: an ab initio on-the-fly nonadiabatic dynamics simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (46) ◽  
pp. 39542-39552 ◽  
Author(s):  
Wanqing Gao ◽  
Le Yu ◽  
Xiaolei Zheng ◽  
Yibo Lei ◽  
Chaoyuan Zhu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dynamics Simulation ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Dynamics Simulations

On-the-fly trajectory surface hopping dynamics simulations on the cis ↔ trans photoisomerization mechanisms of bridged-azobenzene upon S1 excitation at the CASSCF level.

Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization

2017 ◽  
Vol 19 (21) ◽  
pp. 13807-13818
Author(s):  
Liang Gao ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Ab Initio ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Excess Electrons ◽  
Dynamics Simulations

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution.

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