Precise structure information is key to understand the intrinsic properties of nanomaterials.Global optimization has proven to be a useful technique for str
In recent years,surface hopping has experienced significant developments.[1] Due to the existence of frustrated hopping,the standard fewest switches surface
Surface hopping[1] studies on supramolecular and nanoscale systems suffer severely from the trivial crossing problem,[2] arising due to the high density of
Proton transportation is crucial in current generating in proton exchange membrane fuel cells,and imidazole has attracted researchers' attention as a potent
On-the-fly trajectory-based nonadiabatic dynamics simulation becomes an important approach to study ultrafast photochemical and photophysical processes in r
The nonadiabatic dynamics of keto isocytosine in the gas phase is investigated by the on-the-fly trajectory surface hopping method with two electronic-struc
Organic solar cells(OSCs)are promising alternatives for traditional photovoltaic devices.Excited-state energy transfer(EET)process plays a key role in the s
It is well-known that the Multi-configuration self-consistent field(MCSCF)method is most suitable for the calculation of the potential energy curves or pote