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

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 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
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