Nonadiabatic molecular dynamics simulation for carrier transport in a pentathiophene butyric acid monolayer

2013 ◽  
Vol 87 (20) ◽  
Author(s):  
Junfeng Ren ◽  
Nenad Vukmirović ◽  
Lin-Wang Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Butyric Acid ◽  
Carrier Transport ◽  
Dynamics Simulation ◽  
Nonadiabatic Molecular Dynamics

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.

Nonadiabatic molecular dynamics simulation of ${{\rm{C}}}_{2}{{\rm{H}}}_{2}^{2+}$ in a strong laser field

2020 ◽  
Vol 29 (11) ◽  
pp. 113202
Author(s):  
Ji-Gen Chen ◽  
Gang-Tai Zhang ◽  
Ting-Ting Bai ◽  
Jun Wang ◽  
Ping-Ping Chen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Laser Field ◽  
Dynamics Simulation ◽  
Strong Laser Field ◽  
Strong Laser ◽  
Nonadiabatic Molecular Dynamics

scholarly journals Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

AIP Advances ◽  
2014 ◽  
Vol 4 (7) ◽  
pp. 077131 ◽  
Author(s):  
Wei Feng ◽  
Luting Xu ◽  
Xin-Qi Li ◽  
Weihai Fang ◽  
YiJing Yan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quantum Measurement ◽  
Dynamics Simulation ◽  
Nonadiabatic Molecular Dynamics

Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulation

2018 ◽  
Vol 20 (8) ◽  
pp. 5606-5616 ◽  
Author(s):  
Chao Xu ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Intersystem Crossing ◽  
Nonadiabatic Molecular Dynamics ◽  
Dynamics Simulations

Ultrafast intersystem crossing mechanisms for two p- and m-nitrophenol groups (PNP and MNP) have been investigated using ab initio nonadiabatic molecular dynamics simulations at the 6SA-CASSCF level of theory.

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