scholarly journals Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics

2019 ◽  
Vol 150 (16) ◽  
pp. 164126 ◽  
Author(s):  
Jiawei Peng ◽  
Yu Xie ◽  
Deping Hu ◽  
Zhenggang Lan
Keyword(s):  
Intersystem Crossing ◽  
Surface Hopping

scholarly journals Highly efficient surface hopping dynamics using a linear vibronic coupling model

2019 ◽  
Vol 21 (1) ◽  
pp. 57-69 ◽  
Author(s):  
Felix Plasser ◽  
Sandra Gómez ◽  
Maximilian F. S. J. Menger ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Internal Conversion ◽  
Coupling Model ◽  
Vibronic Coupling ◽  
Intersystem Crossing ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Highly Efficient ◽  
Dynamics Simulations

A highly efficient protocol for performing nonadiabatic dynamics simulations is implemented and applied to ultrafast internal conversion and intersystem crossing in various molecules.

Importance of intersystem crossing in the C(3P) + SiH4 reaction

2020 ◽  
Vol 22 (16) ◽  
pp. 8418-8426
Author(s):  
Mrinmoy Mandal ◽  
Prabhash Mahata ◽  
Biswajit Maiti
Keyword(s):  
Electronic State ◽  
Intersystem Crossing ◽  
Surface Hopping ◽  
Direct Dynamics

The contribution of intersystem crossing (ISC) in the C(3P) + SiH4 reaction that leads to products formation in the singlet electronic state is investigated using a direct dynamics trajectory surface hopping (TSH) method with Tully's fewest switches algorithm.

scholarly journals Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method

2017 ◽  
Vol 147 (18) ◽  
pp. 184109 ◽  
Author(s):  
Sebastian Mai ◽  
Felix Plasser ◽  
Mathias Pabst ◽  
Frank Neese ◽  
Andreas Köhn ◽  
...  
Keyword(s):  
Construction Method ◽  
Intersystem Crossing ◽  
Surface Hopping

scholarly journals The DNA nucleobase thymine in motion – Intersystem crossing simulated with surface hopping

2017 ◽  
Vol 482 ◽  
pp. 9-15 ◽  
Author(s):  
Sebastian Mai ◽  
Martin Richter ◽  
Philipp Marquetand ◽  
Leticia González
Keyword(s):  
Intersystem Crossing ◽  
Surface Hopping

scholarly journals Ultrafast intersystem crossing dynamics in uracil unravelled byab initiomolecular dynamics

2014 ◽  
Vol 16 (44) ◽  
pp. 24423-24436 ◽  
Author(s):  
Martin Richter ◽  
Sebastian Mai ◽  
Philipp Marquetand ◽  
Leticia González
Keyword(s):  
Uv Light ◽  
Intersystem Crossing ◽  
Triplet States ◽  
Surface Hopping

Surface hopping simulations of the RNA nucleobase uracil show that intersystem crossing and hence triplet states play an important role during the photorelaxation after excitation with UV light.

scholarly journals A general method to describe intersystem crossing dynamics in trajectory surface hopping

2015 ◽  
Vol 115 (18) ◽  
pp. 1215-1231 ◽  
Author(s):  
Sebastian Mai ◽  
Philipp Marquetand ◽  
Leticia González
Keyword(s):  
Intersystem Crossing ◽  
Surface Hopping ◽  
General Method
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