The Photoinduced E → Z Isomerization of Bisazobenzenes: A Surface Hopping Molecular Dynamics Study

2015 ◽  
Vol 119 (20) ◽  
pp. 5026-5037 ◽  
Author(s):  
Gereon Floß ◽  
Peter Saalfrank
Keyword(s):  
Molecular Dynamics ◽  
Surface Hopping

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.

Surface Hopping Molecular Dynamics

2020 ◽  
pp. 499-530
Author(s):  
Sebastian Mai ◽  
Philipp Marquetand ◽  
Leticia González
Keyword(s):  
Molecular Dynamics ◽  
Surface Hopping

Photophysics of BODIPY-Based Photosensitizer for Photodynamic Therapy: Surface Hopping and Classical Molecular Dynamics

2019 ◽  
Vol 15 (9) ◽  
pp. 5046-5057 ◽  
Author(s):  
Marek Pederzoli ◽  
Mirza Wasif Baig ◽  
Mojmír Kývala ◽  
Jiří Pittner ◽  
Lukasz Cwiklik
Keyword(s):  
Molecular Dynamics ◽  
Photodynamic Therapy ◽  
Surface Hopping ◽  
Classical Molecular Dynamics

Nonadiabatic processes in solution: molecular dynamics and surface hopping

1999 ◽  
Vol 246 (1-3) ◽  
pp. 315-322 ◽  
Author(s):  
Paola Cattaneo ◽  
Maurizio Persico ◽  
Alessandro Tani
Keyword(s):  
Molecular Dynamics ◽  
Surface Hopping

scholarly journals Surface hopping in laser-driven molecular dynamics

2017 ◽  
Vol 95 (6) ◽  
Author(s):  
T. Fiedlschuster ◽  
J. Handt ◽  
E. K. U. Gross ◽  
R. Schmidt
Keyword(s):  
Molecular Dynamics ◽  
Surface Hopping
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