Surfacehopping相关论文
We investigate the applicability of the Ehrenfest and surface hopping methods to calculate electron transfer rates using......
The photoisomerization mechanisms of bridged azobenzene are investigated by means of surface hopping dynamics simulation......
Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machi
On-the-fly trajectory-based nonadiabatic dynamics simulation becomes an important approach to study ultrafast photochemi......
Nonadiabatic simulation of keto isocytosine:Comparison of dynamical performance of different electro
The nonadiabatic dynamics of keto isocytosine in the gas phase is investigated by the on-the-fly trajectory surface hopp......
The trans-cisphotoisomerization mechanisms of azobenzeneand bridged azobenzene are investigated by means of surface hopp......
Chemi-and bioluminescence,especially the ones from 1,2-dioxetane derivatives are widely applied in scientific analys......
On-the-fly Surface-Hopping Nonadiabatic Dynamics and Analysis of Geometrical Evolution with Dimensio
Our works focus on the theoretical description of nonadiabatic dynamics on molecular excited states.One important to......
